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

• ChemBase编号: 190466
• 分子式: C22H26IN3O6
• 平均质量: 555.36281
• 单一同位素质量: 555.08663357
• SMILES: [N+]1(C(c2c(c3c(cc2CC1)OCO3)OC)C(=O)Nc1ccc(cc1)OC)(CC(=O)N)C.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(C(=O)Nc1ccc(cc1)OC)[N+](CC2)(C)CC(=O)N.[I-]
• InChI: InChI=1S/C22H25N3O6.HI/c1-25(11-17(23)26)9-8-13-10-16-20(31-12-30-16)21(29-3)18(13)19(25)22(27)24-14-4-6-15(28-2)7-5-14;/h4-7,10,19H,8-9,11-12H2,1-3H3,(H2-,23,24,26,27);1H
• InChIKey: KUYFPONPOUSADC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246376
• PubChem CID: 44660203

理论计算性质

• Acid pKa: 12.047024
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1046233
• LogD (pH = 7.4): -3.1039116
• Log P: -3.1046324
• 摩尔折射率: 124.5312 cm^3
• 极化性: 43.427094 Å^3
• 极化表面积: 109.11 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