6-methyl-3-{3-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 503909
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(c(=O)c2c([nH]c1)ccc(c2)C)C(=O)N1CCC2(CC1)CCOCC2
• Canonical SMILES: O=C(c1c[nH]c2c(c1=O)cc(cc2)C)N1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C20H24N2O3/c1-14-2-3-17-15(12-14)18(23)16(13-21-17)19(24)22-8-4-20(5-9-22)6-10-25-11-7-20/h2-3,12-13H,4-11H2,1H3,(H,21,23)
• InChIKey: UBLGCWLRPQKJFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-{3-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1,4-dihydroquinolin-4-one
• IUPAC传统名: 6-methyl-3-{3-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1H-quinolin-4-one
• 别名: 6-methyl-3-(3-oxa-9-azaspiro[5.5]undec-9-ylcarbonyl)quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.068157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3047934
• LogD (pH = 7.4): 2.2260578
• Log P: 2.30592
• 摩尔折射率: 98.4648 cm^3
• 极化性: 36.696552 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.94
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 1