2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 571791
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: c1(c(N2CCC3(CC2)OCCCC3O)nccc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1cccnc1N1CCC2(CC1)OCCCC2O)C
• InChI: InChI=1S/C17H25N3O3/c1-19(2)16(22)13-5-3-9-18-15(13)20-10-7-17(8-11-20)14(21)6-4-12-23-17/h3,5,9,14,21H,4,6-8,10-12H2,1-2H3
• InChIKey: UOWQFGXUCZCIQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-N,N-dimethylpyridine-3-carboxamide
• 别名: 2-(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)-N,N-dimethylnicotinamide

理论计算性质

JChem

• Acid pKa: 13.986244
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27307004
• LogD (pH = 7.4): 0.41432256
• Log P: 0.41648453
• 摩尔折射率: 89.3836 cm^3
• 极化性: 33.54233 Å^3
• 极化表面积: 65.9 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: 4
• 质子供体: 1
• Log P: -0.75
• LOG S: -2.2
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 2