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

• ChemBase编号: 448386
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC1CC1)CN(C2)C(=O)CCC1CCCC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2=O)CC1CC1)C(=O)O)CCC1CCCC1
• InChI: InChI=1S/C19H28N2O4/c22-16(8-7-13-3-1-2-4-13)20-10-15-17(23)21(9-14-5-6-14)12-19(15,11-20)18(24)25/h13-15H,1-12H2,(H,24,25)/t15-,19-/m0/s1
• InChIKey: CEOKEXWSRJEQNW-KXBFYZLASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1806326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23996621
• LogD (pH = 7.4): -1.9494716
• Log P: 1.0970759
• 摩尔折射率: 91.3214 cm^3
• 极化性: 35.797367 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.92
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6