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

• ChemBase编号: 602690
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: [C@]12([C@@H](CN(C(=O)c3c(ccc(c3)C)C)C1)CN(C2)C(=O)C1CCC1)C(=O)O
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCC1)C(=O)O)C
• InChI: InChI=1S/C21H26N2O4/c1-13-6-7-14(2)17(8-13)19(25)23-10-16-9-22(18(24)15-4-3-5-15)11-21(16,12-23)20(26)27/h6-8,15-16H,3-5,9-12H2,1-2H3,(H,26,27)/t16-,21-/m1/s1
• InChIKey: KGEXMOLSTRPTED-IIBYNOLFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 4.236177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.72168046
• LogD (pH = 7.4): -1.0023232
• Log P: 2.0062075
• 摩尔折射率: 100.9532 cm^3
• 极化性: 38.360806 Å^3

Provided by Chembridge

• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.24