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

• ChemBase编号: 400584
• 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(C1)C(=O)c1ccc(N(C)C)cc1)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)C(=O)c1ccc(cc1)N(C)C)CC1CCC1
• InChI: InChI=1S/C21H29N3O3/c1-22(2)18-8-6-16(7-9-18)19(25)24-12-17-11-23(10-15-4-3-5-15)13-21(17,14-24)20(26)27/h6-9,15,17H,3-5,10-14H2,1-2H3,(H,26,27)/t17-,21-/m1/s1
• InChIKey: DETYXONRTPQWNY-DYESRHJHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6580184
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.883288
• LogD (pH = 7.4): -0.8700698
• Log P: -0.8700885
• 摩尔折射率: 105.571 cm^3
• 极化性: 39.941944 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: 2.19
• LOG S: -3.78
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5