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

• ChemBase编号: 712590
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(C(=O)N2CCC3(OCCC3)CC2)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C19H22N2O3/c1-13-3-4-16-14(11-13)15(12-17(22)20-16)18(23)21-8-6-19(7-9-21)5-2-10-24-19/h3-4,11-12H,2,5-10H2,1H3,(H,20,22)
• InChIKey: OHOGBKULSPYASY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-methyl-4-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-1H-quinolin-2-one
• 别名: 6-methyl-4-(1-oxa-8-azaspiro[4.5]dec-8-ylcarbonyl)-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.629299
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.532812
• LogD (pH = 7.4): 1.5328125
• Log P: 1.5328127
• 摩尔折射率: 93.8413 cm^3
• 极化性: 34.931427 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: 1.44
• LOG S: -2.81
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 1