9-(2,4-dimethylquinoline-7-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 332269
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(N1CCC2(CC1)OCCCC2O)c1cc2nc(cc(c2cc1)C)C
• Canonical SMILES: Cc1cc(C)c2c(n1)cc(cc2)C(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C21H26N2O3/c1-14-12-15(2)22-18-13-16(5-6-17(14)18)20(25)23-9-7-21(8-10-23)19(24)4-3-11-26-21/h5-6,12-13,19,24H,3-4,7-11H2,1-2H3
• InChIKey: KFYVAAKHWIBMDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,4-dimethylquinoline-7-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-(2,4-dimethylquinoline-7-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[(2,4-dimethylquinolin-7-yl)carbonyl]-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): 1.7031401
• LogD (pH = 7.4): 1.7336974
• Log P: 1.7341018
• 摩尔折射率: 100.3524 cm^3
• 极化性: 39.727673 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: 1.4
• LOG S: -2.98
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 1