(3aR,6aR)-2-cyclopentyl-5-[(4-acetamidophenyl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 579173
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: [C@]12([C@@H](CN(C1)C1CCCC1)CN(C2)Cc1ccc(NC(=O)C)cc1)C(=O)O
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C21H29N3O3/c1-15(25)22-18-8-6-16(7-9-18)10-23-11-17-12-24(19-4-2-3-5-19)14-21(17,13-23)20(26)27/h6-9,17,19H,2-5,10-14H2,1H3,(H,22,25)(H,26,27)/t17-,21-/m1/s1
• InChIKey: IYMTWPKOBBHXQU-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-cyclopentyl-5-[(4-acetamidophenyl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-cyclopentyl-5-[(4-acetamidophenyl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-[4-(acetylamino)benzyl]-5-cyclopentylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7325125
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2120087
• LogD (pH = 7.4): -1.4888967
• Log P: -0.97378296
• 摩尔折射率: 105.5465 cm^3
• 极化性: 40.524784 Å^3
• 极化表面积: 72.88 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: 2.04
• LOG S: -3.65
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5