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

• ChemBase编号: 599037
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: [C@]12([C@@H](CN(C(=O)c3c(c(ccc3)C)C)C1)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)C(=O)c1cccc(c1C)C)CC1CCC1
• InChI: InChI=1S/C21H28N2O3/c1-14-5-3-8-18(15(14)2)19(24)23-11-17-10-22(9-16-6-4-7-16)12-21(17,13-23)20(25)26/h3,5,8,16-17H,4,6-7,9-13H2,1-2H3,(H,25,26)/t17-,21-/m1/s1
• InChIKey: HVZBOISTELZHOU-DYESRHJHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4626126
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.04607724
• LogD (pH = 7.4): 0.048898682
• Log P: 0.04909676
• 摩尔折射率: 101.2248 cm^3
• 极化性: 38.644627 Å^3
• 极化表面积: 60.85 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: 2.69
• LOG S: -4.1
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4