(8R,9aS)-2-{2-[(4-chlorophenyl)methoxy]ethyl}-8-hydroxy-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione

• ChemBase编号: 365684
• 分子式: C17H21ClN2O4
• 平均质量: 352.81264
• 单一同位素质量: 352.11898484
• SMILES: N12[C@H](C(=O)N(CC1=O)CCOCc1ccc(Cl)cc1)C[C@@H](CC2)O
• Canonical SMILES: O[C@@H]1CCN2[C@@H](C1)C(=O)N(CC2=O)CCOCc1ccc(cc1)Cl
• InChI: InChI=1S/C17H21ClN2O4/c18-13-3-1-12(2-4-13)11-24-8-7-19-10-16(22)20-6-5-14(21)9-15(20)17(19)23/h1-4,14-15,21H,5-11H2/t14-,15+/m1/s1
• InChIKey: SYNDXWKBQUPCBE-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (8R,9aS)-2-{2-[(4-chlorophenyl)methoxy]ethyl}-8-hydroxy-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (8R,9aS)-2-{2-[(4-chlorophenyl)methoxy]ethyl}-8-hydroxy-hexahydropyrido[1,2-a]piperazine-1,4-dione
• 别名: (8R*,9aS*)-2-{2-[(4-chlorobenzyl)oxy]ethyl}-8-hydroxytetrahydro-2H-pyrido[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 15.148287
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.04834382
• LogD (pH = 7.4): 0.04834381
• Log P: 0.04834382
• 摩尔折射率: 89.3309 cm^3
• 极化性: 34.801765 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.77
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5