4-{2-azaspiro[4.4]nonane-2-carbonyl}-7,8-dimethyl-2-(pyrimidin-5-yl)quinoline

• ChemBase编号: 759410
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: c1(C(=O)N2CC3(CC2)CCCC3)c2c(nc(c1)c1cncnc1)c(c(cc2)C)C
• Canonical SMILES: O=C(c1cc(nc2c1ccc(c2C)C)c1cncnc1)N1CCC2(C1)CCCC2
• InChI: InChI=1S/C24H26N4O/c1-16-5-6-19-20(23(29)28-10-9-24(14-28)7-3-4-8-24)11-21(27-22(19)17(16)2)18-12-25-15-26-13-18/h5-6,11-13,15H,3-4,7-10,14H2,1-2H3
• InChIKey: XWIJFQHFIZLPMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-azaspiro[4.4]nonane-2-carbonyl}-7,8-dimethyl-2-(pyrimidin-5-yl)quinoline
• IUPAC传统名: 4-{2-azaspiro[4.4]nonane-2-carbonyl}-7,8-dimethyl-2-(pyrimidin-5-yl)quinoline
• 别名: 4-(2-azaspiro[4.4]non-2-ylcarbonyl)-7,8-dimethyl-2-pyrimidin-5-ylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1394033
• LogD (pH = 7.4): 4.1394825
• Log P: 4.1394835
• 摩尔折射率: 114.1725 cm^3
• 极化性: 45.80536 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 3.64
• LOG S: -5.12
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2