4-methyl-1-(2-{1-oxa-8-azaspiro[4.5]decan-8-yl}-2-oxoethyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 426380
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: n1(c(=O)cc(c2c1cccc2)C)CC(=O)N1CCC2(OCCC2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCCO2)Cn1c(=O)cc(c2c1cccc2)C
• InChI: InChI=1S/C20H24N2O3/c1-15-13-18(23)22(17-6-3-2-5-16(15)17)14-19(24)21-10-8-20(9-11-21)7-4-12-25-20/h2-3,5-6,13H,4,7-12,14H2,1H3
• InChIKey: HVNCKQKHFMWEEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-(2-{1-oxa-8-azaspiro[4.5]decan-8-yl}-2-oxoethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-methyl-1-(2-{1-oxa-8-azaspiro[4.5]decan-8-yl}-2-oxoethyl)quinolin-2-one
• 别名: 4-methyl-1-[2-(1-oxa-8-azaspiro[4.5]dec-8-yl)-2-oxoethyl]-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 15.270449
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1697481
• LogD (pH = 7.4): 1.1697481
• Log P: 1.1697481
• 摩尔折射率: 96.2834 cm^3
• 极化性: 36.852104 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.74
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 2