8-[(6-ethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 864088
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN1CCC2(N=C(NC2=O)C)CC1
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCC2(CC1)N=C(NC2=O)C
• InChI: InChI=1S/C20H24N4O3/c1-3-27-16-4-5-17-14(11-16)10-15(18(25)22-17)12-24-8-6-20(7-9-24)19(26)21-13(2)23-20/h4-5,10-11H,3,6-9,12H2,1-2H3,(H,22,25)(H,21,23,26)
• InChIKey: NLFLJAQSHRNMCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(6-ethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 8-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 6-ethoxy-3-[(2-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)methyl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.186735
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2004876
• LogD (pH = 7.4): -0.42991748
• Log P: 0.5805753
• 摩尔折射率: 104.2789 cm^3
• 极化性: 39.099686 Å^3
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.66
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 4