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

• ChemBase编号: 611776
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: [C@@]12([C@@H](CN(C2)C(=O)c2ccc(cc2)C)CN(C1)C(=O)C1CCC1)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCC1)C(=O)O
• InChI: InChI=1S/C20H24N2O4/c1-13-5-7-15(8-6-13)18(24)22-10-16-9-21(17(23)14-3-2-4-14)11-20(16,12-22)19(25)26/h5-8,14,16H,2-4,9-12H2,1H3,(H,25,26)/t16-,20-/m1/s1
• InChIKey: QHBBBGUTJOUXOM-OXQOHEQNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.033544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.015455999
• LogD (pH = 7.4): -1.6467441
• Log P: 1.4927859
• 摩尔折射率: 95.912 cm^3
• 极化性: 36.601295 Å^3
• 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.75
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3