3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 344039
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: OC1CCCOC21CCN(CC2)C(=O)c1cn(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C20H24N2O4/c1-21-13-15(18(24)14-5-2-3-6-16(14)21)19(25)22-10-8-20(9-11-22)17(23)7-4-12-26-20/h2-3,5-6,13,17,23H,4,7-12H2,1H3
• InChIKey: IFGKZRCLBBDLRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1-methyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1-methylquinolin-4-one
• 别名: 3-[(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)carbonyl]-1-methylquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 13.986241
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.673928
• LogD (pH = 7.4): 0.67393214
• Log P: 0.6739323
• 摩尔折射率: 98.812 cm^3
• 极化性: 37.409897 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.41
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 1