8-(2,8-dimethylquinoline-4-carbonyl)-1-oxa-8-azaspiro[4.6]undecane

• ChemBase编号: 744219
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: c1(C(=O)N2CCC3(OCCC3)CCC2)c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: Cc1cc(C(=O)N2CCCC3(CC2)CCCO3)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C21H26N2O2/c1-15-6-3-7-17-18(14-16(2)22-19(15)17)20(24)23-11-4-8-21(10-12-23)9-5-13-25-21/h3,6-7,14H,4-5,8-13H2,1-2H3
• InChIKey: SQEUVBXIOFCHJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,8-dimethylquinoline-4-carbonyl)-1-oxa-8-azaspiro[4.6]undecane
• IUPAC传统名: 8-(2,8-dimethylquinoline-4-carbonyl)-1-oxa-8-azaspiro[4.6]undecane
• 别名: 8-[(2,8-dimethylquinolin-4-yl)carbonyl]-1-oxa-8-azaspiro[4.6]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.877922
• LogD (pH = 7.4): 2.8817503
• Log P: 2.8817995
• 摩尔折射率: 99.0345 cm^3
• 极化性: 39.127686 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: 2.34
• LOG S: -3.67
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 1