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

• ChemBase编号: 701846
• 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(C(=O)c3c(N(C)C)cccc3)C1)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)C(=O)c1ccccc1N(C)C)CC1CCC1
• InChI: InChI=1S/C21H29N3O3/c1-22(2)18-9-4-3-8-17(18)19(25)24-12-16-11-23(10-15-6-5-7-15)13-21(16,14-24)20(26)27/h3-4,8-9,15-16H,5-7,10-14H2,1-2H3,(H,26,27)/t16-,21-/m1/s1
• InChIKey: XRBYJQOZJQVVDI-IIBYNOLFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5313525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.87342334
• LogD (pH = 7.4): -0.86991143
• Log P: -0.869728
• 摩尔折射率: 105.571 cm^3
• 极化性: 39.94388 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.35
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5