(3aS,6aS)-2-cyclopentanecarbonyl-5-[2-(4-hydroxyphenyl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 842137
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(C2)CCc1ccc(cc1)O)C(=O)O
• Canonical SMILES: Oc1ccc(cc1)CCN1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCCC1)C(=O)O
• InChI: InChI=1S/C21H28N2O4/c24-18-7-5-15(6-8-18)9-10-22-11-17-12-23(14-21(17,13-22)20(26)27)19(25)16-3-1-2-4-16/h5-8,16-17,24H,1-4,9-14H2,(H,26,27)/t17-,21-/m0/s1
• InChIKey: AFXSZDCWFXOYCT-UWJYYQICSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclopentanecarbonyl-5-[2-(4-hydroxyphenyl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-cyclopentanecarbonyl-5-[2-(4-hydroxyphenyl)ethyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(cyclopentylcarbonyl)-5-[2-(4-hydroxyphenyl)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4500017
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.68101805
• LogD (pH = 7.4): -0.6808041
• Log P: -0.6789159
• 摩尔折射率: 101.8786 cm^3
• 极化性: 39.555683 Å^3
• 极化表面积: 81.08 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: 5
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.31
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5