(3aS,6aS)-2-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 728812
• 分子式: C19H26ClN3O2
• 平均质量: 363.88164
• 单一同位素质量: 363.17135477
• SMILES: [C@]12(CN(C[C@@H]1CNC2)C1CCN(c2cc(c(cc2)C)Cl)CC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CNC[C@H]2CN(C1)C1CCN(CC1)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C19H26ClN3O2/c1-13-2-3-16(8-17(13)20)22-6-4-15(5-7-22)23-10-14-9-21-11-19(14,12-23)18(24)25/h2-3,8,14-15,21H,4-7,9-12H2,1H3,(H,24,25)/t14-,19-/m0/s1
• InChIKey: LRKBNNUMVBCKQA-LIRRHRJNSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.0161018
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7511148
• LogD (pH = 7.4): -2.4432752
• Log P: -0.59099954
• 摩尔折射率: 100.1586 cm^3
• 极化性: 38.58381 Å^3
• 极化表面积: 55.81 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: 1.02
• LOG S: -4.79
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3