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

• ChemBase编号: 189048
• 分子式: C22H26IN3O5
• 平均质量: 539.36341
• 单一同位素质量: 539.09171895
• SMILES: [N+]1(C(c2c(c3c(cc2CC1)OCO3)OC)C(=O)Nc1cc(ccc1)C)(CC(=O)N)C.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(C(=O)Nc1cccc(c1)C)[N+](CC2)(C)CC(=O)N.[I-]
• InChI: InChI=1S/C22H25N3O5.HI/c1-13-5-4-6-15(9-13)24-22(27)19-18-14(7-8-25(19,2)11-17(23)26)10-16-20(21(18)28-3)30-12-29-16;/h4-6,9-10,19H,7-8,11-12H2,1-3H3,(H2-,23,24,26,27);1H
• InChIKey: JRFNDASLTCPUGD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244958
• PubChem CID: 44659702

理论计算性质

• Acid pKa: 11.688353
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.433521
• LogD (pH = 7.4): -2.4320626
• Log P: -2.4335396
• 摩尔折射率: 123.1092 cm^3
• 极化性: 42.646435 Å^3
• 极化表面积: 99.88 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: Rare Derivatives of Natural Compounds