6-{9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl}pyridine-2-carboxylic acid

• ChemBase编号: 318592
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: n1c(C(=O)O)cccc1CN1CC2(CCC1)CCOCC2
• Canonical SMILES: OC(=O)c1cccc(n1)CN1CCCC2(C1)CCOCC2
• InChI: InChI=1S/C16H22N2O3/c19-15(20)14-4-1-3-13(17-14)11-18-8-2-5-16(12-18)6-9-21-10-7-16/h1,3-4H,2,5-12H2,(H,19,20)
• InChIKey: FGQQPQSCHJSQFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl}pyridine-2-carboxylic acid
• IUPAC传统名: 6-{9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl}pyridine-2-carboxylic acid
• 别名: 6-(9-oxa-2-azaspiro[5.5]undec-2-ylmethyl)pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2913284
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.13073
• LogD (pH = 7.4): -1.2124125
• Log P: -1.1318187
• 摩尔折射率: 79.3668 cm^3
• 极化性: 30.946573 Å^3
• 极化表面积: 62.66 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: 5
• 质子供体: 1
• Log P: 0.36
• LOG S: -1.62
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3