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西他列汀 | 790712-60-6

西他列汀结构式图片|790712-60-6结构式图片
西他列汀
Sitagliptan
790712-60-6
C16H15N5OF6.H3O4P
505.30882
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
名称和标识符
InChIKey MFFMDFFZMYYVKS-SECBINFHSA-N
Inchi 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 C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)N
别名信息
- 中文别名 -
  • 西他列汀
- 英文别名 -
  • Sitagliptan
  • (3R)-3-amino-1-[9-(trifluoromethyl)-1,4,7,8-tetrazabicyclo[4.3.0]nona-6,8-dien-4-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)-1-butanone
  • phosphoric acid
  • (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
  • C16H15F6N5O
  • 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)-
  • Xelevia
  • MK-0431
  • (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
  • (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
  • 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
  • (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
  • 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)
  • MK0431
  • Sitagliptin (Prop.INN)
  • QFP0P1DV7Z
  • (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
  • 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
  • Tesavel
  • 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
  • (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
  • 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
  • Sitagliptin
  • (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 1.5
PSA 77.04
计算特性
精确分子量 407.11825
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 407.11807909g/mol
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 77Ų
相关文献
专业数据库参考
PubChemId 4369359
化合物详情(旧版)

SMILES

OP(O)(O)=O.N[C@@H](CC(=O)N1CC2N(CC1)C(=NN=2)C(F)(F)F)CC3C(F)=CC(F)=C(F)C=3

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