Benzeneacetic acid, a-[(benzoyloxy)methyl]-,9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester, [7(S)-(1a,2b,4b,5a,7b)]- (9CI) | 1927-18-0
Benzeneacetic acid, a-[(benzoyloxy)methyl]-,9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester, [7(S)-(1a,2b,4b,5a,7b)]- (9CI)
1927-18-0
C24H25NO5
407.459
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:Benzeneacetic acid, a-[(benzoyloxy)methyl]-,9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester, [7(S)-(1a,2b,4b,5a,7b)]- (9CI)结构式
名称和标识符
InChIKey |
PYIZRLUJDRRXLD-UHFFFAOYSA-N |
Inchi |
InChI=1S/C24H25NO5/c1-25-19-12-17(13-20(25)22-21(19)30-22)29-24(27)18(15-8-4-2-5-9-15)14-28-23(26)16-10-6-3-7-11-16/h2-11,17-22H,12-14H2,1H3 |
SMILES |
O=C(C1C=CC=CC=1)OCC(C(OC1CC2N(C)C(C3OC32)C1)=O)C1C=CC=CC=1 |
别名信息
- 英文别名 -
- Benzeneacetic acid, a-[(benzoyloxy)methyl]-,9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester, [7(S)-(1a,2b,4b,5a,7b)]- (9CI)
- Benzeneacetic acid, a-[(benzoyloxy)methyl]-,9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester, [7(S)-(1a,2b,4b,5a,7b)]-
- Benzoylscopolamine
- 0YX0C8Y60J
- SCOPOLAMINE BENZOATE
- UNII-0YX0C8Y60J
- Benzeneacetic acid, alpha-((benzoyloxy)methyl)-, 9-methyl-3-oxa-9-azatricyclo(3,3,1,0(2,4))non-7-yl ester, (7(S)-(1alpha,2beta,4beta,5alpha,7beta))-
- 1927-18-0
- HYOSCINE BENZOATE
- BENZENEACETIC ACID, .ALPHA.-((BENZOYLOXY)METHYL)-, 9-METHYL-3-OXA-9-AZATRICYCLO(3.3.1.02,4)NON-7-YL ESTER, (7(S)-(1.ALPHA.,2.BETA.,4.BETA.,5.ALPHA.,7.BETA.))-
物化性质
计算特性
精确分子量 |
407.17327290g/mol |
氢键供体数量 |
0 |
氢键受体数量 |
6 |
可旋转化学键数量 |
8 |
同位素质量 |
407.17327290g/mol |
重原子数量 |
30 |
复杂度 |
624 |
同位素原子数量 |
0 |
确定原子立构中心数量 |
5 |
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) |
3.6 |
拓扑分子极性表面积 |
68.4Ų |