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

• ChemBase编号: 412120
• 分子式: C16H17F3N2O3
• 平均质量: 342.3129896
• 单一同位素质量: 342.11912707
• SMILES: N1(C(=O)[C@H]2N(C(=O)C1)CC[C@H](C2)O)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O[C@@H]1CCN2[C@@H](C1)C(=O)N(CC2=O)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H17F3N2O3/c17-16(18,19)12-4-2-1-3-10(12)8-20-9-14(23)21-6-5-11(22)7-13(21)15(20)24/h1-4,11,13,22H,5-9H2/t11-,13+/m1/s1
• InChIKey: HPFRVZLJLUCVLH-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (8R,9aS)-8-hydroxy-2-{[2-(trifluoromethyl)phenyl]methyl}-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (8R,9aS)-8-hydroxy-2-{[2-(trifluoromethyl)phenyl]methyl}-hexahydropyrido[1,2-a]piperazine-1,4-dione
• 别名: (8R*,9aS*)-8-hydroxy-2-[2-(trifluoromethyl)benzyl]tetrahydro-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): 0.36912313
• LogD (pH = 7.4): 0.36912313
• Log P: 0.36912313
• 摩尔折射率: 79.4563 cm^3
• 极化性: 29.733334 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: 0.75
• LOG S: -2.34
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2