N1,N9-bis[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]-N5-[4-(allyloxycarbonylmethoxy)benzyloxycarbonyl]norspermidine | 862124-46-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: N1,N9-bis[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]-N5-[4-(allyloxycarbonylmethoxy)benzyloxycarbonyl]norspermidine
• 英文别名: N¹,N⁹-bis[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]-N⁵-[4-(allyloxycarbonylmethoxy)benzyloxycarbonyl]norspermidine
• CAS: 862124-46-7
• 化学式: C₃₉H₅₃N₃O₉
• 分子量: 707.865
• InChiKey: PEIZTIZFTNQXOU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.16
• 重原子数：
  51.0
• 可旋转键数：
  17.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  157.41
• 氢给体数：
  2.0
• 氢受体数：
  11.0

反应信息

• 作为反应物：
  描述：

  N1,N9-bis[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]-N5-[4-(allyloxycarbonylmethoxy)benzyloxycarbonyl]norspermidine 在 四氢吡咯 作用下， 以 四氢呋喃 为溶剂， 以94%的产率得到N¹,N⁹-bis[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]-N⁵-[4-(hydroxycarbonylmethoxy)benzyloxycarbonyl]norspermidine
  参考文献：
  名称：

  Solid-phase synthesis of a lysine-capped bis-dendron with remarkable DNA delivery abilities

  摘要：

  固相合成第 3.0 代聚氨基脲 1→3 C 支链双树枝状化合物，然后用 L-赖氨酸封盖外围氨基，就得到了一种高效的转染试剂。

  DOI：

  10.1039/b804771e
• 作为产物：
  描述：

  2-乙酰基-5,5-二甲基-1,3-环己二酮 以 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 18.0h， 生成 N1,N9-bis[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]-N5-[4-(allyloxycarbonylmethoxy)benzyloxycarbonyl]norspermidine
  参考文献：
  名称：

  Mechanism and structure–activity relationships of norspermidine-based peptidic inhibitors of trypanothione reductase

  摘要：

  A library of polyamine-peptide conjugates based around some previously identified inhibitors of trypanothione reductase was synthesised by parallel solid-phase chemistry and screened. Kinetic analysis of library members established that subtle structural changes altered their mechanism of action, switching between competitive and non-competitive inhibition. The mode of action of the non-competitive inhibitors was investigated in detail by a variety of techniques including enzyme kinetic analysis (looking at both NADPH and trypanothione disulfide substrates), gel filtration chromatography and analytical ultracentrifugation, leading to the identification of an allosteric mode of inhibition. (c) 2005 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmc.2005.04.039