2-methyl-1-(2-{1-oxa-7-azaspiro[3.5]nonan-7-yl}-2-oxoethyl)-1,4-dihydroquinolin-4-one

• ChemBase编号: 466483
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N1CCC2(OCC2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCO2)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C19H22N2O3/c1-14-12-17(22)15-4-2-3-5-16(15)21(14)13-18(23)20-9-6-19(7-10-20)8-11-24-19/h2-5,12H,6-11,13H2,1H3
• InChIKey: MSQIAFINALZFGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-(2-{1-oxa-7-azaspiro[3.5]nonan-7-yl}-2-oxoethyl)-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-methyl-1-(2-{1-oxa-7-azaspiro[3.5]nonan-7-yl}-2-oxoethyl)quinolin-4-one
• 别名: 2-methyl-1-[2-(1-oxa-7-azaspiro[3.5]non-7-yl)-2-oxoethyl]quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 16.978819
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8797164
• LogD (pH = 7.4): 0.87971747
• Log P: 0.87971747
• 摩尔折射率: 94.0343 cm^3
• 极化性: 34.934242 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: 1.53
• LOG S: -2.89
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 2