(8R,9aS)-8-hydroxy-2-(2-phenoxyethyl)-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione

• ChemBase编号: 783214
• 分子式: C16H20N2O4
• 平均质量: 304.341
• 单一同位素质量: 304.14230713
• SMILES: N12[C@H](C(=O)N(CC1=O)CCOc1ccccc1)C[C@@H](CC2)O
• Canonical SMILES: O[C@@H]1CCN2[C@@H](C1)C(=O)N(CC2=O)CCOc1ccccc1
• InChI: InChI=1S/C16H20N2O4/c19-12-6-7-18-14(10-12)16(21)17(11-15(18)20)8-9-22-13-4-2-1-3-5-13/h1-5,12,14,19H,6-11H2/t12-,14+/m1/s1
• InChIKey: WRMPBJCLZXXSNL-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (8R,9aS)-8-hydroxy-2-(2-phenoxyethyl)-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (8R,9aS)-8-hydroxy-2-(2-phenoxyethyl)-hexahydropyrido[1,2-a]piperazine-1,4-dione
• 别名: (8R*,9aS*)-8-hydroxy-2-(2-phenoxyethyl)tetrahydro-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): -0.5891489
• LogD (pH = 7.4): -0.5891489
• Log P: -0.5891489
• 摩尔折射率: 79.4222 cm^3
• 极化性: 31.044577 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.79
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4