2-methyl-1-(2-{3-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)-1,4-dihydroquinolin-4-one

• ChemBase编号: 493927
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N1CCC2(CC1)CCOCC2
• Canonical SMILES: O=C(N1CCC2(CC1)CCOCC2)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C21H26N2O3/c1-16-14-19(24)17-4-2-3-5-18(17)23(16)15-20(25)22-10-6-21(7-11-22)8-12-26-13-9-21/h2-5,14H,6-13,15H2,1H3
• InChIKey: OOIWVVXPDNMGHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-(2-{3-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-methyl-1-(2-{3-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)quinolin-4-one
• 别名: 2-methyl-1-[2-(3-oxa-9-azaspiro[5.5]undec-9-yl)-2-oxoethyl]quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 16.979027
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7212428
• LogD (pH = 7.4): 1.7212439
• Log P: 1.7212439
• 摩尔折射率: 103.4878 cm^3
• 极化性: 38.61292 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: 2.06
• LOG S: -3.54
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 2