5-[1-(2,5-dimethoxyphenyl)-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: 200802
• 分子式: C24H25N3O8
• 平均质量: 483.4706
• 单一同位素质量: 483.16416478
• SMILES: n1(c(c(c(=O)[nH]c1=O)C1c2c(c3c(cc2CC[NH+]1C)OCO3)OC)[O-])c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)n1c(=O)[nH]c(=O)c(c1[O-])C1[NH+](C)CCc2c1c(OC)c1c(c2)OCO1)OC
• InChI: InChI=1S/C24H25N3O8/c1-26-8-7-12-9-16-20(35-11-34-16)21(33-4)17(12)19(26)18-22(28)25-24(30)27(23(18)29)14-10-13(31-2)5-6-15(14)32-3/h5-6,9-10,19,29H,7-8,11H2,1-4H3,(H,25,28,30)
• InChIKey: DASJISXLJJGJHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-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: 164256712
• PubChem CID: 3725844

理论计算性质

• Acid pKa: 7.3030167
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.98540056
• LogD (pH = 7.4): 1.468539
• Log P: 1.6102325
• 摩尔折射率: 154.0968 cm^3
• 极化性: 47.216145 Å^3
• 极化表面积: 123.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

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