ethyl (1S,3aR,6aS)-octahydrocyclopenta[c]pyrrole-1-carboxylate

• ChemBase编号: 175767
• 分子式: C10H17NO2
• 平均质量: 183.24748
• 单一同位素质量: 183.12592879
• SMILES: [C@@H]12[C@@H]([C@H](NC1)C(=O)OCC)CCC2
• Canonical SMILES: CCOC(=O)[C@H]1NC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C10H17NO2/c1-2-13-10(12)9-8-5-3-4-7(8)6-11-9/h7-9,11H,2-6H2,1H3/t7-,8-,9-/m0/s1
• InChIKey: BFZUEHILBXRWGT-CIUDSAMLSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (1S,3aR,6aS)-octahydrocyclopenta[c]pyrrole-1-carboxylate
• IUPAC传统名: ethyl (1S,3aR,6aS)-octahydrocyclopenta[c]pyrrole-1-carboxylate
• 别名: (1S,3aR,6aS)-Octahydrocyclopenta[c]pyrrole-1-carboxylic Acid Ethyl Ester

登记号

• CAS号: 402958-25-2
• PubChem SID: 164231677
• PubChem CID: 53486407

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.0590115
• LogD (pH = 7.4): 0.63279927
• Log P: 1.116349
• 摩尔折射率: 49.324 cm^3
• 极化性: 19.986265 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - O236250

A bicyclic pyrrole derivative used in the preparation of hepatitis C virus (HCV) protease inhibitors.