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

• ChemBase编号: 191197
• 分子式: C23H20F3N3O6
• 平均质量: 491.4166096
• 单一同位素质量: 491.13042004
• SMILES: c1(c(n(c(=O)[nH]c1=O)c1cc(C(F)(F)F)ccc1)[O-])C1c2c(c3c(cc2CC[NH+]1C)OCO3)OC
• Canonical SMILES: COc1c2OCOc2cc2c1C([NH+](CC2)C)c1c(=O)[nH]c(=O)n(c1[O-])c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H20F3N3O6/c1-28-7-6-11-8-14-18(35-10-34-14)19(33-2)15(11)17(28)16-20(30)27-22(32)29(21(16)31)13-5-3-4-12(9-13)23(24,25)26/h3-5,8-9,17,31H,6-7,10H2,1-2H3,(H,27,30,32)
• InChIKey: ODLQDVDEFWHAOD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247107
• PubChem CID: 3738970

理论计算性质

• Acid pKa: 7.11639
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1058838
• LogD (pH = 7.4): 2.4160678
• Log P: 2.6237187
• 摩尔折射率: 147.1441 cm^3
• 极化性: 43.358295 Å^3
• 极化表面积: 104.6 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/Diastereomers
• 分类: Derivatives & analogs of Natural Compounds