8-(6-ethyl-2-methylquinoline-4-carbonyl)-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 340512
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C(=O)N2CCC3(N=C(NC3=O)C)CC2)c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCC2(CC1)N=C(NC2=O)C
• InChI: InChI=1S/C21H24N4O2/c1-4-15-5-6-18-16(12-15)17(11-13(2)22-18)19(26)25-9-7-21(8-10-25)20(27)23-14(3)24-21/h5-6,11-12H,4,7-10H2,1-3H3,(H,23,24,27)
• InChIKey: IBNBFIOVBBPMSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-ethyl-2-methylquinoline-4-carbonyl)-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 8-(6-ethyl-2-methylquinoline-4-carbonyl)-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 8-[(6-ethyl-2-methylquinolin-4-yl)carbonyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.248343
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4661924
• LogD (pH = 7.4): 1.4788601
• Log P: 1.4790235
• 摩尔折射率: 103.0141 cm^3
• 极化性: 40.355137 Å^3
• 极化表面积: 74.66 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: 1
• Log P: -0.28
• LOG S: -2.93
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 2