6-hydroxy-N-{1-oxaspiro[4.4]nonan-3-yl}pyridine-2-carboxamide

• ChemBase编号: 427971
• 分子式: C14H18N2O3
• 平均质量: 262.30432
• 单一同位素质量: 262.13174245
• SMILES: C(=O)(c1nc(O)ccc1)NC1CC2(OC1)CCCC2
• Canonical SMILES: Oc1cccc(n1)C(=O)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C14H18N2O3/c17-12-5-3-4-11(16-12)13(18)15-10-8-14(19-9-10)6-1-2-7-14/h3-5,10H,1-2,6-9H2,(H,15,18)(H,16,17)
• InChIKey: OWNGBKOVABVGSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-N-{1-oxaspiro[4.4]nonan-3-yl}pyridine-2-carboxamide
• IUPAC传统名: 6-hydroxy-N-{1-oxaspiro[4.4]nonan-3-yl}pyridine-2-carboxamide
• 别名: 6-hydroxy-N-1-oxaspiro[4.4]non-3-yl-2-pyridinecarboxamide

理论计算性质

JChem

• 极化性: 26.87952 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 10.706016
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6863265
• LogD (pH = 7.4): 1.6861173
• Log P: 1.6863292
• 摩尔折射率: 69.7115 cm^3

Provided by Chembridge

• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.68