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

• ChemBase编号: 502494
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: [C@]12([C@@H](CN(C1)C(=O)c1ccc(cc1)CO)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C20H26N2O4/c23-11-14-5-7-15(8-6-14)18(24)22-10-16-9-21(17-3-1-2-4-17)12-20(16,13-22)19(25)26/h5-8,16-17,23H,1-4,9-13H2,(H,25,26)/t16-,20-/m1/s1
• InChIKey: NPHXCRFBSVUCJL-OXQOHEQNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1776178
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6171073
• LogD (pH = 7.4): -1.6154678
• Log P: -1.6154695
• 摩尔折射率: 97.8285 cm^3
• 极化性: 37.59111 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.62
• LOG S: -2.34
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4