4-{10-azabicyclo[4.3.1]decane-10-carbonyl}-8-methyl-2-(pyrimidin-5-yl)quinoline

• ChemBase编号: 418569
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: C(=O)(c1c2c(nc(c1)c1cncnc1)c(ccc2)C)N1C2CCCC1CCCC2
• Canonical SMILES: O=C(c1cc(nc2c1cccc2C)c1cncnc1)N1C2CCCCC1CCC2
• InChI: InChI=1S/C24H26N4O/c1-16-6-4-11-20-21(12-22(27-23(16)20)17-13-25-15-26-14-17)24(29)28-18-7-2-3-8-19(28)10-5-9-18/h4,6,11-15,18-19H,2-3,5,7-10H2,1H3
• InChIKey: KVRAAUUJMBGBCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{10-azabicyclo[4.3.1]decane-10-carbonyl}-8-methyl-2-(pyrimidin-5-yl)quinoline
• IUPAC传统名: 4-{10-azabicyclo[4.3.1]decane-10-carbonyl}-8-methyl-2-(pyrimidin-5-yl)quinoline
• 别名: 4-(10-azabicyclo[4.3.1]dec-10-ylcarbonyl)-8-methyl-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): 4.3166766
• LogD (pH = 7.4): 4.3167143
• Log P: 4.316715
• 摩尔折射率: 113.5462 cm^3
• 极化性: 45.88734 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: 3.75
• LOG S: -5.22
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2