6-methoxy-4-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 570536
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: C1(C(=O)N2CCC3(OCCC3)CC2)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C19H24N2O4/c1-24-13-3-4-16-14(11-13)15(12-17(22)20-16)18(23)21-8-6-19(7-9-21)5-2-10-25-19/h3-4,11,15H,2,5-10,12H2,1H3,(H,20,22)
• InChIKey: MNHYXKKGJWUWRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-4-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-methoxy-4-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-3,4-dihydro-1H-quinolin-2-one
• 别名: 6-methoxy-4-(1-oxa-8-azaspiro[4.5]dec-8-ylcarbonyl)-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 14.224321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.51285386
• LogD (pH = 7.4): 0.51285386
• Log P: 0.5128539
• 摩尔折射率: 94.4107 cm^3
• 极化性: 35.88073 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.62
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 2