4-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}pyridine-2-carboxylic acid

• ChemBase编号: 617663
• 分子式: C15H20N2O4
• 平均质量: 292.3303
• 单一同位素质量: 292.14230713
• SMILES: N1(c2cc(C(=O)O)ncc2)CCC2(CC1)OCCCC2O
• Canonical SMILES: OC1CCCOC21CCN(CC2)c1ccnc(c1)C(=O)O
• InChI: InChI=1S/C15H20N2O4/c18-13-2-1-9-21-15(13)4-7-17(8-5-15)11-3-6-16-12(10-11)14(19)20/h3,6,10,13,18H,1-2,4-5,7-9H2,(H,19,20)
• InChIKey: HFKFITIOTIJOOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}pyridine-2-carboxylic acid
• IUPAC传统名: 4-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}pyridine-2-carboxylic acid
• 别名: 4-(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)-2-pyridinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.1921513
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1124831
• LogD (pH = 7.4): -1.1286033
• Log P: -1.1130329
• 摩尔折射率: 77.0825 cm^3
• 极化性: 29.389019 Å^3
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.1
• LOG S: -1.42
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 2