5-{1-[2-(4-fluorophenyl)ethyl]-6-oxido-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl}-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

• ChemBase编号: 186806
• 分子式: C24H24FN3O6
• 平均质量: 469.4622632
• 单一同位素质量: 469.16491372
• SMILES: c1(c(n(c(=O)[nH]c1=O)CCc1ccc(F)cc1)[O-])C1c2c(c3c(cc2CC[NH+]1C)OCO3)OC
• Canonical SMILES: COc1c2OCOc2cc2c1C([NH+](CC2)C)c1c(=O)[nH]c(=O)n(c1[O-])CCc1ccc(cc1)F
• InChI: InChI=1S/C24H24FN3O6/c1-27-9-8-14-11-16-20(34-12-33-16)21(32-2)17(14)19(27)18-22(29)26-24(31)28(23(18)30)10-7-13-3-5-15(25)6-4-13/h3-6,11,19,30H,7-10,12H2,1-2H3,(H,26,29,31)
• InChIKey: GJKPDDXTZLKRGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(4-fluorophenyl)ethyl]-6-oxido-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl}-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
• IUPAC传统名: 5-{1-[2-(4-fluorophenyl)ethyl]-6-oxido-2,4-dioxo-3H-pyrimidin-5-yl}-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

登记号

• PubChem SID: 164242716
• PubChem CID: 3250882

理论计算性质

• Acid pKa: 7.217465
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4794066
• LogD (pH = 7.4): 1.474258
• Log P: 1.6941015
• 摩尔折射率: 150.9768 cm^3
• 极化性: 45.533554 Å^3
• 极化表面积: 104.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Tautomers/Diastereomers
• 分类: Derivatives & analogs of Natural Compounds