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

• ChemBase编号: 322152
• 分子式: C19H20F2N2O4
• 平均质量: 378.3699064
• 单一同位素质量: 378.13911357
• SMILES: [C@]12([C@@H](CN(C(=O)c3c(cc(cc3)F)F)C1)CN(C2)C(=O)C1CCC1)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)F)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCC1)C(=O)O
• InChI: InChI=1S/C19H20F2N2O4/c20-13-4-5-14(15(21)6-13)17(25)23-8-12-7-22(16(24)11-2-1-3-11)9-19(12,10-23)18(26)27/h4-6,11-12H,1-3,7-10H2,(H,26,27)/t12-,19-/m1/s1
• InChIKey: OHBBBUVTMHSLDB-CWTRNNRKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9555314
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28747675
• LogD (pH = 7.4): -1.9192638
• Log P: 1.2647685
• 摩尔折射率: 91.3036 cm^3
• 极化性: 34.374367 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: 0.54
• LOG S: -2.42
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3