2-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 369078
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)N1CCC2(OCCC2)CC1
• Canonical SMILES: O=C(c1cc(=O)c2c([nH]1)cccc2)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C18H20N2O3/c21-16-12-15(19-14-5-2-1-4-13(14)16)17(22)20-9-7-18(8-10-20)6-3-11-23-18/h1-2,4-5,12H,3,6-11H2,(H,19,21)
• InChIKey: KYEPECYSCFUAFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-1H-quinolin-4-one
• 别名: 2-(1-oxa-8-azaspiro[4.5]dec-8-ylcarbonyl)-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 8.289943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5080425
• LogD (pH = 7.4): 1.4588577
• Log P: 1.5087183
• 摩尔折射率: 89.8457 cm^3
• 极化性: 33.09621 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: 2.22
• LOG S: -3.37
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 1