9-(6-ethyl-2-methylquinoline-4-carbonyl)-6-oxa-9-azaspiro[4.5]decane

• ChemBase编号: 569707
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)CC)N1CC2(OCC1)CCCC2
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCOC2(C1)CCCC2
• InChI: InChI=1S/C21H26N2O2/c1-3-16-6-7-19-17(13-16)18(12-15(2)22-19)20(24)23-10-11-25-21(14-23)8-4-5-9-21/h6-7,12-13H,3-5,8-11,14H2,1-2H3
• InChIKey: NPKVERDFIAKUJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(6-ethyl-2-methylquinoline-4-carbonyl)-6-oxa-9-azaspiro[4.5]decane
• IUPAC传统名: 9-(6-ethyl-2-methylquinoline-4-carbonyl)-6-oxa-9-azaspiro[4.5]decane
• 别名: 6-ethyl-2-methyl-4-(6-oxa-9-azaspiro[4.5]dec-9-ylcarbonyl)quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5733323
• LogD (pH = 7.4): 3.5781612
• Log P: 3.5782232
• 摩尔折射率: 98.4621 cm^3
• 极化性: 39.12546 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: 2.95
• LOG S: -4.19
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 2