(3aR,6aR)-2-[2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 368860
• 分子式: C14H14F3N3O4
• 平均质量: 345.2738696
• 单一同位素质量: 345.0936406
• SMILES: [C@@]12(CN(C(=O)c3c(nc(C(F)(F)F)cc3)O)C[C@H]1CNC2)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CNC[C@@H]2CN(C1)C(=O)c1ccc(nc1O)C(F)(F)F
• InChI: InChI=1S/C14H14F3N3O4/c15-14(16,17)9-2-1-8(10(21)19-9)11(22)20-4-7-3-18-5-13(7,6-20)12(23)24/h1-2,7,18H,3-6H2,(H,19,21)(H,23,24)/t7-,13-/m1/s1
• InChIKey: SXKQTQCRMSOQME-FUXBKTLASA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-[2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-[2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-{[2-hydroxy-6-(trifluoromethyl)-3-pyridinyl]carbonyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.4434147
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.3398587
• LogD (pH = 7.4): -1.3420228
• Log P: -1.3397108
• 摩尔折射率: 75.0439 cm^3
• 极化性: 27.84962 Å^3
• 极化表面积: 102.76 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: 6
• 质子供体: 3
• Log P: 0.39
• LOG S: -2.05
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 3