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

• ChemBase编号: 594906
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: [C@@]12([C@@H](CN(C2)C(=O)c2ccc(N(C)C)cc2)CN(C1)C(=O)C1CCC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1ccc(cc1)N(C)C)C(=O)O)C1CCC1
• InChI: InChI=1S/C21H27N3O4/c1-22(2)17-8-6-15(7-9-17)19(26)24-11-16-10-23(18(25)14-4-3-5-14)12-21(16,13-24)20(27)28/h6-9,14,16H,3-5,10-13H2,1-2H3,(H,27,28)/t16-,21-/m1/s1
• InChIKey: PYELGJBGPAJHRB-IIBYNOLFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.299759
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3957781
• LogD (pH = 7.4): -2.0485384
• Log P: 0.6073286
• 摩尔折射率: 105.2994 cm^3
• 极化性: 39.66347 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.92
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4