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

• ChemBase编号: 747413
• 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)C1CCCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C(=O)c1ccc(cc1)N(C)C)C1CCCC1
• InChI: InChI=1S/C21H29N3O3/c1-22(2)17-9-7-15(8-10-17)19(25)24-12-16-11-23(18-5-3-4-6-18)13-21(16,14-24)20(26)27/h7-10,16,18H,3-6,11-14H2,1-2H3,(H,26,27)/t16-,21-/m0/s1
• InChIKey: OMJVMIDGWUVBJL-KKSFZXQISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6517317
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.75373274
• LogD (pH = 7.4): -0.7402231
• Log P: -0.74023306
• 摩尔折射率: 105.4412 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.8
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4