(3aR,6aS)-N-[2-(3-methoxyphenyl)phenyl]-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide

• ChemBase编号: 437404
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: N1(C(=O)Nc2c(c3cc(OC)ccc3)cccc2)C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)N1C[C@@H]2[C@H](C1)CNC2
• InChI: InChI=1S/C20H23N3O2/c1-25-17-6-4-5-14(9-17)18-7-2-3-8-19(18)22-20(24)23-12-15-10-21-11-16(15)13-23/h2-9,15-16,21H,10-13H2,1H3,(H,22,24)/t15-,16+
• InChIKey: RMJSQGWYGBLKQE-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-N-[2-(3-methoxyphenyl)phenyl]-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide
• IUPAC传统名: (3aR,6aS)-N-[2-(3-methoxyphenyl)phenyl]-hexahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxamide
• 别名: (3aR*,6aS*)-N-(3'-methoxybiphenyl-2-yl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.775564
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2363012
• LogD (pH = 7.4): -1.1245352
• Log P: 1.8797197
• 摩尔折射率: 99.3053 cm^3
• 极化性: 39.104267 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.36
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 3