5-{[4-(ethoxycarbonyl)phenyl]carbamoyl}-4-methoxy-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

• ChemBase编号: 191649
• 分子式: C23H27IN2O6
• 平均质量: 554.37475
• 单一同位素质量: 554.09138459
• SMILES: c12c(c3c(cc2CC[N+](C1C(=O)Nc1ccc(C(=O)OCC)cc1)(C)C)OCO3)OC.[I-]
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)C1c2c(CC[N+]1(C)C)cc1c(c2OC)OCO1.[I-]
• InChI: InChI=1S/C23H26N2O6.HI/c1-5-29-23(27)14-6-8-16(9-7-14)24-22(26)19-18-15(10-11-25(19,2)3)12-17-20(21(18)28-4)31-13-30-17;/h6-9,12,19H,5,10-11,13H2,1-4H3;1H
• InChIKey: BGCUAHQLPUHMJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(ethoxycarbonyl)phenyl]carbamoyl}-4-methoxy-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
• IUPAC传统名: 5-{[4-(ethoxycarbonyl)phenyl]carbamoyl}-4-methoxy-6,6-dimethyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

登记号

• PubChem SID: 164247559
• PubChem CID: 44657710

理论计算性质

• Acid pKa: 11.224661
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2576663
• LogD (pH = 7.4): -1.2537218
• Log P: -1.2577169
• 摩尔折射率: 126.9351 cm^3
• 极化性: 44.096176 Å^3
• 极化表面积: 83.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: I-
• 分类: Derivatives & analogs of Natural Compounds