8-(6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carbonyl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase编号: 506569
• 分子式: C18H20N2O6
• 平均质量: 360.3612
• 单一同位素质量: 360.13213637
• SMILES: C1(C(=O)N2CCC3(OC(=O)OC3)CC2)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N1CCC2(CC1)COC(=O)O2
• InChI: InChI=1S/C18H20N2O6/c1-24-11-2-3-14-12(8-11)13(9-15(21)19-14)16(22)20-6-4-18(5-7-20)10-25-17(23)26-18/h2-3,8,13H,4-7,9-10H2,1H3,(H,19,21)
• InChIKey: KDKPLMYNCKSMLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carbonyl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• 别名: 6-methoxy-4-[(2-oxo-1,3-dioxa-8-azaspiro[4.5]dec-8-yl)carbonyl]-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 14.224321
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3528215
• LogD (pH = 7.4): 0.35282147
• Log P: 0.35282153
• 摩尔折射率: 90.9246 cm^3
• 极化性: 34.901775 Å^3
• 极化表面积: 94.17 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: 6
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.29
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 2