(3aR,6aR)-2-[1-(4-chlorophenyl)cyclopropanecarbonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 608514
• 分子式: C17H19ClN2O3
• 平均质量: 334.79736
• 单一同位素质量: 334.10842016
• SMILES: [C@@]12(CN(C(=O)C3(CC3)c3ccc(cc3)Cl)C[C@H]1CNC2)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)N1C[C@@H]2[C@](C1)(CNC2)C(=O)O
• InChI: InChI=1S/C17H19ClN2O3/c18-13-3-1-11(2-4-13)16(5-6-16)14(21)20-8-12-7-19-9-17(12,10-20)15(22)23/h1-4,12,19H,5-10H2,(H,22,23)/t12-,17-/m1/s1
• InChIKey: NZPZHFKZCHOHGM-SJKOYZFVSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-[1-(4-chlorophenyl)cyclopropanecarbonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-[1-(4-chlorophenyl)cyclopropanecarbonyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2047381
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1087632
• LogD (pH = 7.4): -1.1070406
• Log P: -1.107029
• 摩尔折射率: 85.4342 cm^3
• 极化性: 33.557777 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 1.79
• LOG S: -3.17
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3