9-(2,6-dimethylpyridine-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 443087
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: C(=O)(c1cc(nc(c1)C)C)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: Cc1nc(C)cc(c1)C(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C17H24N2O3/c1-12-10-14(11-13(2)18-12)16(21)19-7-5-17(6-8-19)15(20)4-3-9-22-17/h10-11,15,20H,3-9H2,1-2H3
• InChIKey: NDFKFJDPSXJVHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,6-dimethylpyridine-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-(2,6-dimethylpyridine-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-(2,6-dimethylisonicotinoyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09647069
• LogD (pH = 7.4): -0.024281358
• Log P: -0.023276513
• 摩尔折射率: 83.8245 cm^3
• 极化性: 32.24004 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.27
• LOG S: -2.96
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 1