(3aR,6aS)-5-(benzylcarbamoyl)-2-(cyclopropylmethyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 455712
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC1CC1)CN(C2)C(=O)NCc1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2=O)CC1CC1)C(=O)O)NCc1ccccc1
• InChI: InChI=1S/C19H23N3O4/c23-16-15-10-22(18(26)20-8-13-4-2-1-3-5-13)12-19(15,17(24)25)11-21(16)9-14-6-7-14/h1-5,14-15H,6-12H2,(H,20,26)(H,24,25)/t15-,19+/m0/s1
• InChIKey: CQEUGBPTZMNTFO-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-(benzylcarbamoyl)-2-(cyclopropylmethyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-5-(benzylcarbamoyl)-2-(cyclopropylmethyl)-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-5-[(benzylamino)carbonyl]-2-(cyclopropylmethyl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.118988
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9860612
• LogD (pH = 7.4): -2.6773329
• Log P: 0.40957588
• 摩尔折射率: 93.7301 cm^3
• 极化性: 36.204216 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.1
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 5