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

• ChemBase编号: 728035
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C(=O)(c1c2c(nc(c1)C)cccc2)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: Cc1nc2ccccc2c(c1)C(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C20H24N2O3/c1-14-13-16(15-5-2-3-6-17(15)21-14)19(24)22-10-8-20(9-11-22)18(23)7-4-12-25-20/h2-3,5-6,13,18,23H,4,7-12H2,1H3
• InChIKey: QFEFZXLKXUFWJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-methylquinoline-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-(2-methylquinoline-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[(2-methylquinolin-4-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): 1.2167672
• LogD (pH = 7.4): 1.2206308
• Log P: 1.2206804
• 摩尔折射率: 95.3112 cm^3
• 极化性: 37.968784 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: 1.17
• LOG S: -2.68
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 1