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

• ChemBase编号: 790692
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: [C@@]12([C@@H](CN(C2)C(=O)c2ccccc2)CN(C1)C(=O)C1CCC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1ccccc1)C(=O)O)C1CCC1
• InChI: InChI=1S/C19H22N2O4/c22-16(13-5-2-1-3-6-13)20-9-15-10-21(17(23)14-7-4-8-14)12-19(15,11-20)18(24)25/h1-3,5-6,14-15H,4,7-12H2,(H,24,25)/t15-,19-/m0/s1
• InChIKey: MAJJBUJKOIEFED-KXBFYZLASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.094719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43944076
• LogD (pH = 7.4): -2.1229002
• Log P: 0.9793646
• 摩尔折射率: 90.8708 cm^3
• 极化性: 34.843067 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: 0.65
• LOG S: -2.25
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3