(8R,9aS)-8-hydroxy-2-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione

• ChemBase编号: 706760
• 分子式: C15H17F3N2O4
• 平均质量: 346.3016896
• 单一同位素质量: 346.11404169
• SMILES: N1(C(=O)[C@H]2N(C(=O)C1)CC[C@H](C2)O)Cc1c(C(F)(F)F)oc(c1)C
• Canonical SMILES: O[C@@H]1CCN2[C@@H](C1)C(=O)N(CC2=O)Cc1cc(oc1C(F)(F)F)C
• InChI: InChI=1S/C15H17F3N2O4/c1-8-4-9(13(24-8)15(16,17)18)6-19-7-12(22)20-3-2-10(21)5-11(20)14(19)23/h4,10-11,21H,2-3,5-7H2,1H3/t10-,11+/m1/s1
• InChIKey: ZYZGCUDSRFLJFV-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (8R,9aS)-8-hydroxy-2-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (8R,9aS)-8-hydroxy-2-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-hexahydropyrido[1,2-a]piperazine-1,4-dione
• 别名: (8R*,9aS*)-8-hydroxy-2-{[5-methyl-2-(trifluoromethyl)-3-furyl]methyl}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): -0.3710689
• LogD (pH = 7.4): -0.3710689
• Log P: -0.3710689
• 摩尔折射率: 76.9969 cm^3
• 极化性: 28.561506 Å^3
• 极化表面积: 73.99 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: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.09
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 2