1-({9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 462738
• 分子式: C15H18N4O4
• 平均质量: 318.32782
• 单一同位素质量: 318.13280508
• SMILES: n12c(nc(cc1=O)CN1CC(C(=O)O)CNCC1)c(ccc2)O
• Canonical SMILES: OC(=O)C1CNCCN(C1)Cc1cc(=O)n2c(n1)c(O)ccc2
• InChI: InChI=1S/C15H18N4O4/c20-12-2-1-4-19-13(21)6-11(17-14(12)19)9-18-5-3-16-7-10(8-18)15(22)23/h1-2,4,6,10,16,20H,3,5,7-9H2,(H,22,23)
• InChIKey: CAJXWGNQAYWEGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-({9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-1,4-diazepane-6-carboxylic acid
• 别名: 1-[(9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.4679909
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.7933116
• LogD (pH = 7.4): -3.2101097
• Log P: -3.2125962
• 摩尔折射率: 85.5824 cm^3
• 极化性: 31.636864 Å^3
• 极化表面积: 105.47 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: 7
• 质子供体: 3
• Log P: -0.06
• LOG S: -2.78
• 极化表面积: 107.17 Å^2
• 可自由旋转的化学键: 3