6-benzyl-4-methoxy-6-methyl-5-[(2-methylphenyl)carbamoyl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

• ChemBase编号: 190165
• 分子式: C27H29IN2O4
• 平均质量: 572.43463
• 单一同位素质量: 572.11720542
• SMILES: [N+]1(C(c2c(c3c(cc2CC1)OCO3)OC)C(=O)Nc1c(C)cccc1)(Cc1ccccc1)C.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(C(=O)Nc1ccccc1C)[N+](CC2)(C)Cc1ccccc1.[I-]
• InChI: InChI=1S/C27H28N2O4.HI/c1-18-9-7-8-12-21(18)28-27(30)24-23-20(15-22-25(26(23)31-3)33-17-32-22)13-14-29(24,2)16-19-10-5-4-6-11-19;/h4-12,15,24H,13-14,16-17H2,1-3H3;1H
• InChIKey: YFSBNZYSYPOQKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-benzyl-4-methoxy-6-methyl-5-[(2-methylphenyl)carbamoyl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
• IUPAC传统名: 6-benzyl-4-methoxy-6-methyl-5-[(2-methylphenyl)carbamoyl]-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

登记号

• PubChem SID: 164246075
• PubChem CID: 44654729

理论计算性质

• Acid pKa: 11.789254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6199064
• LogD (pH = 7.4): 0.6209852
• Log P: 0.61989266
• 摩尔折射率: 139.815 cm^3
• 极化性: 49.14358 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 5
• 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