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

• ChemBase编号: 658578
• 分子式: C19H21F3N2O3
• 平均质量: 382.3768496
• 单一同位素质量: 382.1504272
• SMILES: [C@]12([C@@H](CN(C(=O)c3c(c(c(cc3)F)F)F)C1)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: O=C(c1ccc(c(c1F)F)F)N1C[C@@H]2[C@](C1)(CN(C2)CC1CCC1)C(=O)O
• InChI: InChI=1S/C19H21F3N2O3/c20-14-5-4-13(15(21)16(14)22)17(25)24-8-12-7-23(6-11-2-1-3-11)9-19(12,10-24)18(26)27/h4-5,11-12H,1-3,6-10H2,(H,26,27)/t12-,19-/m1/s1
• InChIKey: PJQHVLUVWLGIFY-CWTRNNRKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9609869
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5504992
• LogD (pH = 7.4): -0.5499712
• Log P: -0.5496866
• 摩尔折射率: 91.7916 cm^3
• 极化性: 34.372425 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.46
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4