methyl 3-{7,8-dimethoxy-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl}propanoate

• ChemBase编号: 220017
• 分子式: C17H20N2O6
• 平均质量: 348.3505
• 单一同位素质量: 348.13213637
• SMILES: N1(C(=O)N2C(C1=O)Cc1c(C2)cc(c(c1)OC)OC)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN1C(=O)C2N(C1=O)Cc1c(C2)cc(c(c1)OC)OC
• InChI: InChI=1S/C17H20N2O6/c1-23-13-7-10-6-12-16(21)18(5-4-15(20)25-3)17(22)19(12)9-11(10)8-14(13)24-2/h7-8,12H,4-6,9H2,1-3H3
• InChIKey: GTQYSCDJDNLNSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{7,8-dimethoxy-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl}propanoate
• IUPAC传统名: methyl 3-{7,8-dimethoxy-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl}propanoate

登记号

• PubChem SID: 164275927
• PubChem CID: 17571878

理论计算性质

• Acid pKa: 15.045126
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.51899713
• LogD (pH = 7.4): 0.51899713
• Log P: 0.51899713
• 摩尔折射率: 86.9865 cm^3
• 极化性: 33.78112 Å^3
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds