6-(2-methylbutan-2-yl)-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile

• ChemBase编号: 270786
• 分子式: C15H20N2O
• 平均质量: 244.3321
• 单一同位素质量: 244.15756327
• SMILES: c1(c(=O)[nH]c2c(c1)CC(C(CC)(C)C)CC2)C#N
• Canonical SMILES: CCC(C1CCc2c(C1)cc(c(=O)[nH]2)C#N)(C)C
• InChI: InChI=1S/C15H20N2O/c1-4-15(2,3)12-5-6-13-10(8-12)7-11(9-16)14(18)17-13/h7,12H,4-6,8H2,1-3H3,(H,17,18)
• InChIKey: FWVFHRCRZXSAJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methylbutan-2-yl)-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile
• IUPAC传统名: 6-(2-methylbutan-2-yl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
• 别名: 6-(2-methylbutan-2-yl)-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile

登记号

• MDL号: MFCD16437744
• PubChem SID: 164326696
• PubChem CID: 50987815

理论计算性质

• Acid pKa: 7.8990226
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5392106
• LogD (pH = 7.4): 2.4365962
• Log P: 2.5407424
• 摩尔折射率: 73.2971 cm^3
• 极化性: 27.465796 Å^3
• 极化表面积: 52.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.263

产品相关信息

• 纯度: 95%