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

• ChemBase编号: 644071
• 分子式: C20H23ClN2O3
• 平均质量: 374.86122
• 单一同位素质量: 374.13972029
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)Cl)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: Clc1ccc2c(c1)nc(cc2C(=O)N1CCC2(CC1)OCCCC2O)C
• InChI: InChI=1S/C20H23ClN2O3/c1-13-11-16(15-5-4-14(21)12-17(15)22-13)19(25)23-8-6-20(7-9-23)18(24)3-2-10-26-20/h4-5,11-12,18,24H,2-3,6-10H2,1H3
• InChIKey: TWEZPGKYUFWEBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(7-chloro-2-methylquinoline-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-(7-chloro-2-methylquinoline-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[(7-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): 1.8241526
• LogD (pH = 7.4): 1.8247178
• Log P: 1.824725
• 摩尔折射率: 100.116 cm^3
• 极化性: 39.841793 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: 1.92
• LOG S: -3.57
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 1