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西他列汀 | 486460-32-6

西他列汀
Sitagliptin
486460-32-6
C16H15F6N5O
407.3136
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:西他列汀结构式
4369359
西他列汀价格
简介
Sitagliptin (MK-0431) 是一种有效的,具有口服活性的 DPP4 抑制剂,在 Caco-2 细胞中,IC50 值为 19 nM。
名称和标识符
MDL MFCD09838015
InChIKey MFFMDFFZMYYVKS-SECBINFHSA-N
Inchi 1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1
SMILES FC(C1=NN=C2C([H])([H])N(C(C([H])([H])[C@@]([H])(C([H])([H])C3=C([H])C(=C(C([H])=C3F)F)F)N([H])[H])=O)C([H])([H])C([H])([H])N21)(F)F
别名信息
- 中文别名 -
  • 西他列汀
  • (3R)-3-氨基-1-[3-(三氟甲基)-5,6,7,8-四氢-1,2,4-三唑并[4,3-a]吡嗪-7-基]-4-(2,4,5-三氟苯基)丁-1-酮
  • Sitagliptin 西他列汀
  • 磷酸西他列汀
  • 磷酸西他列汀(碱)
  • 西格列汀
  • 西他列汀-D4
  • 西他列汀标准品及杂质
  • 西他列汀碱
  • 西他列汀游离碱
  • 西他列汀杂质
  • 西他列汀杂质对照品
  • 二甲双胍+SITAGLIPTIN,复方
  • 西格列汀杂质
- 英文别名 -
  • Sitagliptin
  • (3R)-3-Amino-1-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
  • Sitagliptin intermediate
  • Sitagliptin phosphate monohydrate
  • (3R)-3-Amino-1-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-riazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-rifluorophenyl)
  • C16H15F6N5O
  • Sitagliptin Phosphate(free base)
  • Janumet
  • MK0431
  • MK-0431
  • Unii-qfp0p1dv7z
  • Sitagliptin IMpurity
  • Januvia
  • Xelevia
  • Sitagliptin phosphate
  • Sitagliptan
  • Tesavel
  • QFP0P1DV7Z
  • (3R)-3-AMINO-1-[3-(TRIFLUOROMETHYL)-5H,6H,7H,8H-[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7-YL]-4-(2,4,5-TRIFLUOROPHENYL)BUTAN-1-ONE
  • (2R)-4-OXO-4-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE
  • (R)-3-AMINO-1-(3-(TRIFLUOROMETHYL)-5,6-DIHYDRO-[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL)-4-(2,4,5-TRIFLUOROPHENYL)BUTAN-1-ONE
  • (3
  • (3R)-3-Amino-1-
  • 1,2,4-Triazolo[4,3-a]pyrazine,7-[(3R)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl]-5,6,7,8-tetrahydro-3-(trifluoromethyl)-
  • WHO 8692
  • (3R)-3-amino-1-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
  • (3R)-3-amino-1-(3-(trifluoromethyl)-5,6-dihydro(1,2,4)triazolo(4,3-a)pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
  • BSPBio_002262
  • NCGC00178734-03
  • AB01563393_01
  • MLS006011959
  • NCGC00178734-06
  • 1,2,4-TRIAZOLO(4,3-A)PYRAZINE-7(8H)-PROPANAMINE, 5,6-DIHYDRO-.GAMMA.-OXO-3-(TRIFLUOROMETHYL)-.ALPHA.-((2,4,5-TRIFLUOROPHENYL)METHYL)-, (.ALPHA.R)-
  • (3R)-3-amino-1-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[3,4-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one hydrochloride
  • sitagliptinum
  • NS00000425
  • EX-A2816
  • Sitagliptin [INN]
  • SITAGLIPTIN [WHO-DD]
  • MFCD09838015
  • Z1521553713
  • SITAGLIPTIN [VANDF]
  • DB01261
  • (2r)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a] pyrazin-7(8h)-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine
  • LEZ763
  • 486460-32-6
  • SITAGLIPTIN [HSDB]
  • (R)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine
  • (2R)-4-OXO-4-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-A MINE
  • HMS2093F20
  • BDBM11162
  • CHEMBL1422
  • SITAGLIPTIN [EMA EPAR]
  • Sitagliptin
  • MK0431
  • SITAGLIPTIN [MI]
  • EN300-119510
  • Q-201711
  • AR-270/43507782
  • SR-05000001748
  • (2R)-4-oxo-4-
  • 1x70
  • BRD-K19416115-001-01-2
  • 1,2,4-TRIAZOLO(4,3-A)PYRAZINE-7(8H)-PROPANAMINE, 5,6-DIHYDRO-gamma-OXO-3-(TRIFLUOROMETHYL)-alpha-((2,4,5-TRIFLUOROPHENYL)METHYL)-, (alphaR)-
  • GTPL6286
  • AS-19118
  • (2r)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8h)-yl]-1-(2,4,5-trifluorophenyl)butan-2-a
  • (1R)-3-oxo-3-[3-(trifluoroethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorobenzyl)propylamine
  • NSC813215
  • A25516
  • 3-oxo-1-(2,4,5-trifluorobenzyl)-3-(3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)propylamine
  • sitagliptine
  • ZITUVIMET COMPONENT SITAGLIPTIN
  • LEZ-763
  • CCG-268731
  • 7-((3R)-3-Amino-1-oxo-4-(2,4,5-trifluorophenyl)buyl)-5,6,7,8-tetrahydro-3-trifluoromethyl)-1,4-triazolo(4,3-a)
  • Sitagliptin (Prop.INN)
  • (2R)-4-OXO-4-(3-(TRIFLUOROMETHYL)-5,6-DIHYDRO(1,2,4)TRIAZOLO(4,3-A)PYRAZIN-7(8H)-YL)-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE
  • LEZ 763
  • SITAGLIPTIN [USAN]
  • 7-[(3r)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl]-5,6,7,8-tetrahydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazine
  • NSC-813215
  • NCGC00178734-13
  • Sitagliptin (13)
  • Q419832
  • HY-13749
  • Q-101366
  • (3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
  • UNII-QFP0P1DV7Z
  • SMR002546724
  • AKOS015888724
  • 4-oxo-4-(3-(trifluoromethyl)-5,6-dihydro(1,2,4)triazolo(4,3-a)pyrazin-7(8H)-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine
  • AMY6930
  • DTXCID30120063
  • DTXSID70197572
  • HSDB 7516
  • CHEBI:40237
  • Sitagliptin (Metformin,MK-0431)
  • SBI-0206871.P001
  • S5079
  • SCHEMBL17783
  • Sitagliptin 100 microg/mL in Acetonitrile
  • Sitagliptin [USAN:INN:BAN]
  • sitagliptina
  • 790712-60-6
  • BRD-K19416115-001-03-8
  • (3R)-3-amino-1-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
  • (R)-3-amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
  • SR-05000001748-1
  • D08516
  • 1,2,4-Triazolo(4,3-a)pyrazine, 7-((3R)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl)-5,6,7,8-tetrahydor-3-(trifluoromethyl)-
  • Zituvio
  • (2R)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-alpha]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine
  • EC 690-730-1
物化性质
实验特性
LogP 2.65470
PSA 77.04000
折射率 1.59
沸点 529.905°C at 760 mmHg
蒸气压 0.0±1.4 mmHg at 25°C
闪点 274.3±32.9 °C
溶解度 生物体外In Vitro:DMSO溶解度≥ 50 mg/mL(122.76 mM)*"≥" means soluble可溶, but saturation unknown溶解度未知.
颜色与性状 白色固体粉末
密度 1.6±0.1 g/cm3
计算特性
精确分子量 407.11800
氢键供体数量 1
氢键受体数量 10
可旋转化学键数量 4
同位素质量 407.118
重原子数量 28
复杂度 566
同位素原子数量 0
确定原子立构中心数量 1
不确定原子立构中心数量 0
确定化学键立构中心数量 0
不确定化学键立构中心数量 0
共价键单元数量 1
疏水参数计算参考值(XlogP) 0.7
拓扑分子极性表面积 77
生产方法和用途
用途 为二肽基肽酶-4(DPP-4)抑制剂,通过保护内源性肠降血糖素和增强其作用而控制血糖水平。葡萄糖依赖性促胰岛素释放肽(GIP)和胰高血糖素样肽-1(GLP-1),是针对膳食摄入而释放的肠降血糖素。GLP-1和GIP能通过细胞内信号途径增加胰岛素合成及从胰岛β细胞的释放,GLP-1亦能减少胰岛α细胞分泌胰高血糖素,使肝葡萄糖生成减少。但GLP-1和GIP均由DPP-4快速代谢,导致其促胰岛素作用丧失。本药抑制肠降血糖素经DPP-4的降解,故能增强GLP-1和GIP的功能,增加胰岛素释放并降低循环中胰高血糖素水平(此作用呈葡萄糖依赖性)。
相关文献
专业数据库参考
PubChemId 4369359
参考资料
Reaxys RN
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物理化学性质

 

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