8-(6-ethyl-2-methylquinoline-4-carbonyl)-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 590610
• 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)CC2)c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C21H26N2O2/c1-3-16-5-6-19-17(14-16)18(13-15(2)22-19)20(24)23-10-8-21(9-11-23)7-4-12-25-21/h5-6,13-14H,3-4,7-12H2,1-2H3
• InChIKey: XOOPRDXHMYOBGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-ethyl-2-methylquinoline-4-carbonyl)-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-(6-ethyl-2-methylquinoline-4-carbonyl)-1-oxa-8-azaspiro[4.5]decane
• 别名: 6-ethyl-2-methyl-4-(1-oxa-8-azaspiro[4.5]dec-8-ylcarbonyl)quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.804012
• LogD (pH = 7.4): 2.808942
• Log P: 2.8090055
• 摩尔折射率: 98.9909 cm^3
• 极化性: 39.125477 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.89
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 2