9-(2,4-dimethylquinoline-7-carbonyl)-3-oxa-9-azaspiro[5.5]undecane

• ChemBase编号: 550895
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: C(=O)(N1CCC2(CC1)CCOCC2)c1cc2nc(cc(c2cc1)C)C
• Canonical SMILES: Cc1cc(C)c2c(n1)cc(cc2)C(=O)N1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C21H26N2O2/c1-15-13-16(2)22-19-14-17(3-4-18(15)19)20(24)23-9-5-21(6-10-23)7-11-25-12-8-21/h3-4,13-14H,5-12H2,1-2H3
• InChIKey: XJDWEYGAHFRRQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,4-dimethylquinoline-7-carbonyl)-3-oxa-9-azaspiro[5.5]undecane
• IUPAC传统名: 9-(2,4-dimethylquinoline-7-carbonyl)-3-oxa-9-azaspiro[5.5]undecane
• 别名: 9-[(2,4-dimethylquinolin-7-yl)carbonyl]-3-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6576264
• LogD (pH = 7.4): 2.688196
• Log P: 2.6886005
• 摩尔折射率: 99.1988 cm^3
• 极化性: 39.121452 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.21
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 1