(2-{3,5-Dibromo-4-[3-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-propoxy]-phenyl}-ethyl)-methyl-cyanamide | 848430-33-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异吲哚及其衍生物
• 英文名称: (2-{3,5-Dibromo-4-[3-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-propoxy]-phenyl}-ethyl)-methyl-cyanamide
• 英文别名: 2-[3,5-Dibromo-4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]ethyl-methylcyanamide
• CAS: 848430-33-1
• 化学式: C₂₁H₁₉Br₂N₃O₃
• 分子量: 521.208
• InChiKey: HVJYXQLJHRGCDV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  29
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  73.6
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  (2-{3,5-Dibromo-4-[3-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-propoxy]-phenyl}-ethyl)-methyl-cyanamide 在 一水合肼 作用下， 以 乙醇 为溶剂， 反应 15.0h， 以31.4%的产率得到11-N-cyano-11-N-methylmoloka'iamine
  参考文献：
  名称：

  Novel Bromotyrosine Derivatives That Inhibit Growth of the Fish Pathogenic Bacterium Aeromonas hydrophila, from a Marine Sponge Hexadella sp.¹

  摘要：

  Three new bromotyrosine derivatives, 11-N-methylmoloka'iamine (1), 11-N-eyano-11-N-methylmoloka'iamine (2), and kuchinoenamine (3), were isolated as antibacterial constituents from a marine sponge Hexadella sp. Their structures were elucidated on the basis of spectral and chemical methods. They exhibited moderate antibacterial activity against the fish pathogenic bacterium Aeromonas hydrophila.

  DOI：

  10.1021/jo048203j
• 作为产物：
  描述：

  N-乙氧羰基邻苯二甲酰亚胺 在 碳酸氢钠 、 sodium carbonate 作用下， 以 四氢呋喃 、 乙醇 、 水 为溶剂， 反应 12.5h， 生成 (2-{3,5-Dibromo-4-[3-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-propoxy]-phenyl}-ethyl)-methyl-cyanamide
  参考文献：
  名称：

  Novel Bromotyrosine Derivatives That Inhibit Growth of the Fish Pathogenic Bacterium Aeromonas hydrophila, from a Marine Sponge Hexadella sp.¹

  摘要：

  Three new bromotyrosine derivatives, 11-N-methylmoloka'iamine (1), 11-N-eyano-11-N-methylmoloka'iamine (2), and kuchinoenamine (3), were isolated as antibacterial constituents from a marine sponge Hexadella sp. Their structures were elucidated on the basis of spectral and chemical methods. They exhibited moderate antibacterial activity against the fish pathogenic bacterium Aeromonas hydrophila.

  DOI：

  10.1021/jo048203j