3-氧杂-9-偶氮三环[3.3.1.02,4]壬烷,7-[(2S)-3-羟基-1-氧代-2-苯丙氧基]-9,9-二甲基-(1a,2b,4b,5a,7b)- | 13265-10-6
3-氧杂-9-偶氮三环[3.3.1.02,4]壬烷,7-[(2S)-3-羟基-1-氧代-2-苯丙氧基]-9,9-二甲基-(1a,2b,4b,5a,7b)-
3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane,7-[(2S)-3-hydroxy-1-oxo-2-phenylpropoxy]-9,9-dimethyl-, (1a,2b,4b,5a,7b)-
13265-10-6
C18H24NO4
318.38746
名称和标识符
InChIKey |
LZCOQTDXKCNBEE-SSOILNFBSA-N |
Inchi |
InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12?,13-,14+,15+,16?,17?/m1/s1 |
SMILES |
OC[C@H](C1=CC=CC=C1)C(OC1C[C@]2(C3OC3[C@]([N+]2(C)C)([H])C1)[H])=O |
别名信息
- 英文别名 -
- 3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane,7-[(2S)-3-hydroxy-1-oxo-2-phenylpropoxy]-9,9-dimethyl-, (1a,2b,4b,5a,7b)-
- Methscopolamine
- Methylscopolamine
- (-)-N-Methylscopolamine
- 1aH,5aH-Tropanium, 6b,7b-epoxy-3a-hydroxy-8-methyl-, (-)-tropate (ester) (8CI)
- 3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane, 7-(3-hydroxy-1-oxo-2-phenylpropoxy)-9,9-dimethyl-, [7(S)-(1a,2b,4b,5a,7b)]-
- 3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane, 7-[(2S)-3-hydroxy-1-oxo-2-phenylpropoxy]-9,9-dimethyl-, (1a,2b,4b,5a,7b)- (9CI)
- n-methylscopolamine
- Tropic acid, (-)-, ester with 6b,7b-epoxy-3a-hydroxy-8-methyl-1aH,5aH-tr
- D019832
- N-Methylhyoscine
- Hyoscine methiodide
- Methobromide, hyoscine
- Iodide, N-methylscopolamine
- Bromide, N-methylscopolamine
- (1R,2R,4S,5S,7s)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0~2,4~]nonane
- NMS
- [3H]NMS
- Metylskopolamin
- Pamine
- N-methyl scopolamine
- 7-(3-Hydroxy-2-phenyl-propionyloxy)-9,9-dimethyl-3-oxa-9-azonia-tricyclo[3.3.1.0*2,4*]nonane
- PDSP2_000640
- (-)-n-methylscopolamine
- 3C0
- DTXSID0046931
- PD062645
- HSDB 5420
- 3-OXA-9-AZONIATRICYCLO(3.3.1.02,4)NONANE, 7-(3-HYDROXY-1-OXO-2-PHENYLPROPOXY)-9,9-DIMETHYL-, (7(S)-(1.ALPHA.,2.BETA.,4.BETA.,5.ALPHA.,7.BETA.))-
- BDBM50241132
- DB11315
- VDR09VTQ8U
- CHEMBL376897
- GTPL316
- METHSCOPOLAMINE [VANDF]
- W-108020
- METHYLSCOPOLAMINE [WHO-DD]
- Methscopolamine cation
- [(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate
- CHEMBL3140030
- [3H]N-methylscopolamine
- BDBM214800
- N-methylscopolamine (NMS)
- CHEBI:135361
- Methscopolamine ion
- 3-Oxa-9-azoniatricyclo(3.3.1.0(2,4))nonane, 7-(3-hydroxy-1-oxo-2-phenylpropoxy)-9,9-dimethyl-, (7(S)-(1alpha,2beta,4beta,5alpha,7beta))-
- methscopolamine
- 13265-10-6
- N-Methylscopolamine
- 3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane, 7-[(2S)-3-hydroxy-1-oxo-2-phenylpropoxy]-9,9-dimethyl-, (1a,2b,4b,5a,7b)
- GTPL317
- [3H]N-methyl scopolamine
- Methyl scopolamine
- UNII-VDR09VTQ8U
- 3-OXA-9-AZONIATRICYCLO(3.3.1.02,4)NONANE, 7-((2S)-3-HYDROXY-1-OXO-2-PHENYLPROPOXY)-9,9-DIMETHYL-, (1.ALPHA.,2.BETA.,4.BETA.,5.ALPHA.,7.BETA.)-
- AB00385828_19
- Q27087955
- Bromide, N-Methylscopolamine
- BDBM50538323
- (1R,2R,4S,5S)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium
- NS00098775
- SCHEMBL65398
- METHYLSCOPOLAMINE
物化性质
实验特性
PSA |
59.06 |
沸点 |
°Cat760mmHg |
闪点 |
°C |
计算特性
精确分子量 |
318.17062 |
氢键供体数量 |
1 |
氢键受体数量 |
5 |
可旋转化学键数量 |
5 |
同位素质量 |
397.088871 |
重原子数量 |
24 |
复杂度 |
454 |
同位素原子数量 |
0 |
确定原子立构中心数量 |
4 |
不确定原子立构中心数量 |
1 |
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 |
2 |
疏水参数计算参考值(XlogP) |
1.3 |
拓扑分子极性表面积 |
59.1 |
3-氧杂-9-偶氮三环[3.3.1.02,4]壬烷,7-[(2S)-3-羟基-1-氧代-2-苯丙氧基]-9,9-二甲基-(1a,2b,4b,5a,7b)-推荐生产厂家