9-(8-chloro-2-methylquinoline-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 506275
• 分子式: C20H23ClN2O3
• 平均质量: 374.86122
• 单一同位素质量: 374.13972029
• SMILES: c1(C(=O)N2CCC3(CC2)OCCCC3O)c2c(nc(c1)C)c(Cl)ccc2
• Canonical SMILES: Cc1cc(C(=O)N2CCC3(CC2)OCCCC3O)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C20H23ClN2O3/c1-13-12-15(14-4-2-5-16(21)18(14)22-13)19(25)23-9-7-20(8-10-23)17(24)6-3-11-26-20/h2,4-5,12,17,24H,3,6-11H2,1H3
• InChIKey: OHZFPMCGRVDWRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(8-chloro-2-methylquinoline-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-(8-chloro-2-methylquinoline-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[(8-chloro-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): 1.8246139
• LogD (pH = 7.4): 1.8247236
• Log P: 1.824725
• 摩尔折射率: 100.116 cm^3
• 极化性: 39.863087 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: 1.42
• LOG S: -3.15
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 1