8-[(6-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase编号: 363922
• 分子式: C18H20N2O5
• 平均质量: 344.3618
• 单一同位素质量: 344.13722175
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN1CCC2(OC(=O)OC2)CC1
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCC2(CC1)COC(=O)O2
• InChI: InChI=1S/C18H20N2O5/c1-23-14-2-3-15-12(9-14)8-13(16(21)19-15)10-20-6-4-18(5-7-20)11-24-17(22)25-18/h2-3,8-9H,4-7,10-11H2,1H3,(H,19,21)
• InChIKey: QJKZOFHWDOPSLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(6-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• 别名: 6-methoxy-3-[(2-oxo-1,3-dioxa-8-azaspiro[4.5]dec-8-yl)methyl]quinolin-2(1H)-one

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.072671
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2992244
• LogD (pH = 7.4): 0.47379094
• Log P: 1.3937168
• 摩尔折射率: 92.021 cm^3
• 极化性: 34.97328 Å^3
• 极化表面积: 77.1 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.97
• 极化表面积: 80.86 Å^2