5-(1-benzyl-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: 186319
• 分子式: C23H23N3O6
• 平均质量: 437.44522
• 单一同位素质量: 437.15868547
• SMILES: c1(c(n(c(=O)[nH]c1=O)Cc1ccccc1)[O-])C1c2c(c3c(cc2CC[NH+]1C)OCO3)OC
• Canonical SMILES: COc1c2OCOc2cc2c1C([NH+](CC2)C)c1c(=O)[nH]c(=O)n(c1[O-])Cc1ccccc1
• InChI: InChI=1S/C23H23N3O6/c1-25-9-8-14-10-15-19(32-12-31-15)20(30-2)16(14)18(25)17-21(27)24-23(29)26(22(17)28)11-13-6-4-3-5-7-13/h3-7,10,18,28H,8-9,11-12H2,1-2H3,(H,24,27,29)
• InChIKey: APQDIRFZJARDGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-benzyl-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-benzyl-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: 164242229
• PubChem CID: 5252885

理论计算性质

• Acid pKa: 7.2780905
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0915514
• LogD (pH = 7.4): 1.2259907
• Log P: 1.3941565
• 摩尔折射率: 146.0054 cm^3
• 极化性: 43.964203 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