(8R,9aS)-2-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-8-hydroxy-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione

• ChemBase编号: 780716
• 分子式: C16H16F4N2O3
• 平均质量: 360.3034528
• 单一同位素质量: 360.10970526
• SMILES: N1(C(=O)[C@H]2N(C(=O)C1)CC[C@H](C2)O)Cc1c(cc(C(F)(F)F)cc1)F
• Canonical SMILES: O[C@@H]1CCN2[C@@H](C1)C(=O)N(CC2=O)Cc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C16H16F4N2O3/c17-12-5-10(16(18,19)20)2-1-9(12)7-21-8-14(24)22-4-3-11(23)6-13(22)15(21)25/h1-2,5,11,13,23H,3-4,6-8H2/t11-,13+/m1/s1
• InChIKey: QWJYLSXEUXIEKB-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (8R,9aS)-2-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-8-hydroxy-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (8R,9aS)-2-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-8-hydroxy-hexahydropyrido[1,2-a]piperazine-1,4-dione
• 别名: (8R*,9aS*)-2-[2-fluoro-4-(trifluoromethyl)benzyl]-8-hydroxytetrahydro-2H-pyrido[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 15.148281
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5118251
• LogD (pH = 7.4): 0.5118251
• Log P: 0.5118251
• 摩尔折射率: 79.6727 cm^3
• 极化性: 29.5858 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.59
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2