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

• ChemBase编号: 189231
• 分子式: C26H27ClN2O4
• 平均质量: 466.95658
• 单一同位素质量: 466.16593503
• SMILES: [N+]1(C(c2c(c3c(cc2CC1)OCO3)OC)C(=O)Nc1ccccc1)(Cc1ccccc1)C.[Cl-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(C(=O)Nc1ccccc1)[N+](CC2)(C)Cc1ccccc1.[Cl-]
• InChI: InChI=1S/C26H26N2O4.ClH/c1-28(16-18-9-5-3-6-10-18)14-13-19-15-21-24(32-17-31-21)25(30-2)22(19)23(28)26(29)27-20-11-7-4-8-12-20;/h3-12,15,23H,13-14,16-17H2,1-2H3;1H
• InChIKey: QDKMVXGLHKVSSX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245141
• PubChem CID: 44660164

理论计算性质

• Acid pKa: 11.681614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10648893
• LogD (pH = 7.4): 0.10787059
• Log P: 0.106471285
• 摩尔折射率: 134.7738 cm^3
• 极化性: 47.378548 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: true

分子性质

产品相关信息

• 成盐信息: Cl-
• 分类: Rare Derivatives of Natural Compounds