1,8-dioxo-1H,2H,3H,4H,8H-pyrido[1,2-a]piperazine-6-carboxylic acid hydrate

• ChemBase编号: 310316
• 分子式: C9H10N2O5
• 平均质量: 226.1861
• 单一同位素质量: 226.05897143
• SMILES: n12c(cc(=O)cc1C(=O)O)C(=O)NCC2.O
• Canonical SMILES: O=c1cc(C(=O)O)n2c(c1)C(=O)NCC2.O
• InChI: InChI=1S/C9H8N2O4.H2O/c12-5-3-6-8(13)10-1-2-11(6)7(4-5)9(14)15;/h3-4H,1-2H2,(H,10,13)(H,14,15);1H2
• InChIKey: LMXLTECJZQSYAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,8-dioxo-1H,2H,3H,4H,8H-pyrido[1,2-a]piperazine-6-carboxylic acid hydrate
• IUPAC传统名: 1,8-dioxo-2H,3H,4H-pyrido[1,2-a]piperazine-6-carboxylic acid hydrate
• 别名: 1,8-dioxo-1,3,4,8-tetrahydro-2H-pyrido[1,2-a]pyrazine-6-carboxylic acid hydrate

理论计算性质

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.269692
• LogD (pH = 7.4): -4.3125215
• Log P: -0.8427389
• 摩尔折射率: 52.2716 cm^3
• 极化性: 18.474354 Å^3
• 极化表面积: 86.71 Å^2