1-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 455975
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1cc(=O)c(co1)OC)CC2
• Canonical SMILES: COc1coc(cc1=O)CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C19H21N3O4/c1-25-17-12-26-13(10-16(17)23)11-22-8-6-19(7-9-22)18(24)20-14-4-2-3-5-15(14)21-19/h2-5,10,12,21H,6-9,11H2,1H3,(H,20,24)
• InChIKey: VMTNAYJUIJAAKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[(5-methoxy-4-oxopyran-2-yl)methyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.973747
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3373137
• LogD (pH = 7.4): 0.710432
• Log P: 0.770939
• 摩尔折射率: 101.8022 cm^3
• 极化性: 36.943375 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.33
• LOG S: -2.93
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 3