(3aS,6aS)-1-oxo-2-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 817863
• 分子式: C14H14F3N3O3
• 平均质量: 329.2744696
• 单一同位素质量: 329.09872598
• SMILES: [C@@]12([C@H](C(=O)N(C1)Cc1cnc(C(F)(F)F)cc1)CNC2)C(=O)O
• Canonical SMILES: O=C1N(Cc2ccc(nc2)C(F)(F)F)C[C@@]2([C@H]1CNC2)C(=O)O
• InChI: InChI=1S/C14H14F3N3O3/c15-14(16,17)10-2-1-8(3-19-10)5-20-7-13(12(22)23)6-18-4-9(13)11(20)21/h1-3,9,18H,4-7H2,(H,22,23)/t9-,13-/m0/s1
• InChIKey: XDSXOSNSMGWTHE-ZANVPECISA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-1-oxo-2-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-1-oxo-2-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-tetrahydro-3H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-1-oxo-2-{[6-(trifluoromethyl)pyridin-3-yl]methyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Log P: -2.296668
• 摩尔折射率: 72.0936 cm^3
• 极化性: 27.321583 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 2.7621205
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2971978
• LogD (pH = 7.4): -2.2968345

Provided by Chembridge

• Log P: 0.48
• LOG S: -2.01
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2