(3aS,6aS)-2-(3-chlorobenzoyl)-5-cyclopentyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 603314
• 分子式: C19H23ClN2O3
• 平均质量: 362.85052
• 单一同位素质量: 362.13972029
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1cc(Cl)ccc1)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: Clc1cccc(c1)C(=O)N1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C19H23ClN2O3/c20-15-5-3-4-13(8-15)17(23)22-10-14-9-21(16-6-1-2-7-16)11-19(14,12-22)18(24)25/h3-5,8,14,16H,1-2,6-7,9-12H2,(H,24,25)/t14-,19-/m0/s1
• InChIKey: OPXXFEIUFSAGER-LIRRHRJNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2206037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24588928
• LogD (pH = 7.4): -0.24407552
• Log P: -0.24407998
• 摩尔折射率: 95.8174 cm^3
• 极化性: 37.018147 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.07
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3