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

• ChemBase编号: 189429
• 分子式: C23H28IN3O5
• 平均质量: 553.38999
• 单一同位素质量: 553.10736901
• SMILES: [N+]1(C(c2c(c3c(cc2CC1)OCO3)OC)C(=O)Nc1c(cccc1C)C)(CC(=O)N)C.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(C(=O)Nc1c(C)cccc1C)[N+](CC2)(C)CC(=O)N.[I-]
• InChI: InChI=1S/C23H27N3O5.HI/c1-13-6-5-7-14(2)19(13)25-23(28)20-18-15(8-9-26(20,3)11-17(24)27)10-16-21(22(18)29-4)31-12-30-16;/h5-7,10,20H,8-9,11-12H2,1-4H3,(H2-,24,25,27,28);1H
• InChIKey: ZZXJZBPSWAYTNR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245339
• PubChem CID: 44655610

理论计算性质

• Acid pKa: 11.905424
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.920107
• LogD (pH = 7.4): -1.9192177
• Log P: -1.9201183
• 摩尔折射率: 128.1504 cm^3
• 极化性: 44.407387 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