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

• ChemBase编号: 190524
• 分子式: C28H29IN6O4
• 平均质量: 640.47213
• 单一同位素质量: 640.12950144
• SMILES: c1(n(nnn1)C(c1ccccc1)c1ccccc1)C1[N+](CC(=O)N)(CCc2c1c(c1c(c2)OCO1)OC)C.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(c1nnnn1C(c1ccccc1)c1ccccc1)[N+](CC2)(C)CC(=O)N.[I-]
• InChI: InChI=1S/C28H28N6O4.HI/c1-34(16-22(29)35)14-13-20-15-21-26(38-17-37-21)27(36-2)23(20)25(34)28-30-31-32-33(28)24(18-9-5-3-6-10-18)19-11-7-4-8-12-19;/h3-12,15,24-25H,13-14,16-17H2,1-2H3,(H-,29,35);1H
• InChIKey: QEYHKGNKGOYEEA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246434
• PubChem CID: 44656449

理论计算性质

• Acid pKa: 14.313162
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.173426
• LogD (pH = 7.4): -1.1733012
• Log P: -1.1734276
• 摩尔折射率: 164.0177 cm^3
• 极化性: 53.827663 Å^3
• 极化表面积: 114.38 Å^2
• 可自由旋转的化学键: 7
• 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