6-dodecyl-6-hydroxy-1-methyl-2,3,4,6-tetrahydropyrrolo[1,2-a]pyrimidin-1-ium iodide | 1280710-48-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 6-dodecyl-6-hydroxy-1-methyl-2,3,4,6-tetrahydropyrrolo[1,2-a]pyrimidin-1-ium iodide
• 英文别名: 6-dodecyl-1-methyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrimidin-1-ium-6-ol;iodide
• CAS: 1280710-48-6
• 化学式: C₂₀H₃₇N₂O*I
• 分子量: 448.431
• InChiKey: DLVHYEKWZAHLCM-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  1.31
• 重原子数：
  24
• 可旋转键数：
  11
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.85
• 拓扑面积：
  26.5
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  magnesium,dodecane,bromide 、 (9CI)-3,4-二氢吡咯并[1,2-a]嘧啶-6(2H)-酮 在 cerium(III) chloride 作用下， 以 四氢呋喃 、 乙腈 为溶剂， 反应 1.58h， 生成 6-dodecyl-6-hydroxy-1-methyl-2,3,4,6-tetrahydropyrrolo[1,2-a]pyrimidin-1-ium iodide
  参考文献：
  名称：

  Natural Product-Based 6-Hydroxy-2,3,4,6-tetrahydropyrrolo[1,2-a]pyrimidinium Scaffold as a New Antifungal Template

  摘要：

  Synthetic analogues of the marine-derived class of natural products phloeodictines have been prepared and exhibited potent in vitro fungicidal activities against a broad array of fungal pathogens including drug-resistant strains. The 6-hydroxy-2,3,4,6-tetrahydropyrrolo [1,2-a] pyrimidinium structural moiety with a C12 to C16 aliphatic side chain at C-6 has been shown to be the antifungal pharmacophore and may serve as a new antifungal template for further lead optimization.

  DOI：

  10.1021/ml200020h

文献信息

• Natural Product-Based 6-Hydroxy-2,3,4,6-tetrahydropyrrolo[1,2-<i>a</i>]pyrimidinium Scaffold as a New Antifungal Template
  作者：Xing-Cong Li、K. Suresh Babu、Melissa R. Jacob、Shabana I. Khan、Ameeta K. Agarwal、Alice M. Clark

  DOI：10.1021/ml200020h

  日期：2011.5.12

  Synthetic analogues of the marine-derived class of natural products phloeodictines have been prepared and exhibited potent in vitro fungicidal activities against a broad array of fungal pathogens including drug-resistant strains. The 6-hydroxy-2,3,4,6-tetrahydropyrrolo [1,2-a] pyrimidinium structural moiety with a C12 to C16 aliphatic side chain at C-6 has been shown to be the antifungal pharmacophore and may serve as a new antifungal template for further lead optimization.