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

• ChemBase编号: 380623
• 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)c1cc(N(C)C)ccc1)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: CN(c1cccc(c1)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)CC1CCC1)C(=O)O)C
• InChI: InChI=1S/C21H29N3O3/c1-22(2)18-8-4-7-16(9-18)19(25)24-12-17-11-23(10-15-5-3-6-15)13-21(17,14-24)20(26)27/h4,7-9,15,17H,3,5-6,10-14H2,1-2H3,(H,26,27)/t17-,21-/m1/s1
• InChIKey: WLBVRSCNNSVJKU-DYESRHJHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.701605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8897785
• LogD (pH = 7.4): -0.87019086
• Log P: -0.87032026
• 摩尔折射率: 105.571 cm^3
• 极化性: 39.94275 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: 1.98
• LOG S: -3.6
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5