2-methyl-1-(2-{2-oxa-7-azaspiro[4.5]decan-7-yl}-2-oxoethyl)-1,4-dihydroquinolin-4-one

• ChemBase编号: 640083
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N1CC2(COCC2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)COCC2)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C20H24N2O3/c1-15-11-18(23)16-5-2-3-6-17(16)22(15)12-19(24)21-9-4-7-20(13-21)8-10-25-14-20/h2-3,5-6,11H,4,7-10,12-14H2,1H3
• InChIKey: OPBURBDIDYFAFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-(2-{2-oxa-7-azaspiro[4.5]decan-7-yl}-2-oxoethyl)-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-methyl-1-(2-{2-oxa-7-azaspiro[4.5]decan-7-yl}-2-oxoethyl)quinolin-4-one
• 别名: 2-methyl-1-[2-(2-oxa-7-azaspiro[4.5]dec-7-yl)-2-oxoethyl]quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 16.978283
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5884888
• LogD (pH = 7.4): 1.5884901
• Log P: 1.5884901
• 摩尔折射率: 98.5788 cm^3
• 极化性: 36.773243 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: 1.96
• LOG S: -4.09
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 2