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

• ChemBase编号: 646133
• 分子式: C21H26N2O5
• 平均质量: 386.44154
• 单一同位素质量: 386.18417194
• SMILES: [C@@]12([C@@H](CN(C2)C(=O)c2cc(c(cc2)C)OC)CN(C1)C(=O)C1CCC1)C(=O)O
• Canonical SMILES: COc1cc(ccc1C)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCC1)C(=O)O
• InChI: InChI=1S/C21H26N2O5/c1-13-6-7-15(8-17(13)28-2)19(25)23-10-16-9-22(18(24)14-4-3-5-14)11-21(16,12-23)20(26)27/h6-8,14,16H,3-5,9-12H2,1-2H3,(H,26,27)/t16-,21-/m1/s1
• InChIKey: DGFJDSUNTINHES-IIBYNOLFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7855577
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3810751
• LogD (pH = 7.4): -1.933861
• Log P: 1.3351147
• 摩尔折射率: 102.3752 cm^3
• 极化性: 39.145008 Å^3
• 极化表面积: 87.15 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: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.44
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4