3-(2,8-dimethylquinoline-3-carbonyl)-3,9-diazaspiro[5.5]undecane

• ChemBase编号: 433162
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: c1(C(=O)N2CCC3(CC2)CCNCC3)c(nc2c(c1)cccc2C)C
• Canonical SMILES: O=C(c1cc2cccc(c2nc1C)C)N1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C21H27N3O/c1-15-4-3-5-17-14-18(16(2)23-19(15)17)20(25)24-12-8-21(9-13-24)6-10-22-11-7-21/h3-5,14,22H,6-13H2,1-2H3
• InChIKey: JQYVJDFKFYXNBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,8-dimethylquinoline-3-carbonyl)-3,9-diazaspiro[5.5]undecane
• IUPAC传统名: 3-(2,8-dimethylquinoline-3-carbonyl)-3,9-diazaspiro[5.5]undecane
• 别名: 3-[(2,8-dimethylquinolin-3-yl)carbonyl]-3,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.87153023
• LogD (pH = 7.4): -0.38672313
• Log P: 2.3711727
• 摩尔折射率: 100.8797 cm^3
• 极化性: 39.981968 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 2.54
• LOG S: -3.83
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 1