2,15-Bis-(4-nitro-benzenesulfonyl)-2,15,20-triaza-tricyclo[14.3.1.06,11]icosa-1(19),6(11),7,9,16(20),17-hexaene-4,12-diyne | 852617-14-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2,15-Bis-(4-nitro-benzenesulfonyl)-2,15,20-triaza-tricyclo[14.3.1.06,11]icosa-1(19),6(11),7,9,16(20),17-hexaene-4,12-diyne
• CAS: 852617-14-2
• 化学式: C₂₉H₁₉N₅O₈S₂
• 分子量: 629.631
• InChiKey: NDRZBFATKIELNF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.71
• 重原子数：
  44.0
• 可旋转键数：
  6.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  173.93
• 氢给体数：
  0.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  2,15-Bis-(4-nitro-benzenesulfonyl)-2,15,20-triaza-tricyclo[14.3.1.06,11]icosa-1(19),6(11),7,9,16(20),17-hexaene-4,12-diyne 在 potassium carbonate 、 苯硫酚 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成
  参考文献：
  名称：

  Dependence of reactivity of a novel 2,6-diamino pyridine-based enediyne on the extent of salt formation with external acids: a possible implication in pH based drug design

  摘要：

  A novel pyridine diamine-based cyclic enediyne 1 was synthesized by bis-N-alkylation of 2,6-bis-sulfonamido pyridine 6 followed by deprotection with thiophenol. A variety of salts la-c of the parent amine 1 were prepared. Thermal reactivity studies indicated a dependence of the reactivity upon the extent of salt formation. This observation may be useful in pH-based design of enediynes. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.02.051
• 作为产物：
  描述：

  2,6-二氨基吡啶 在 potassium carbonate 作用下， 以 吡啶 、 N,N-二甲基甲酰胺 为溶剂， 生成 2,15-Bis-(4-nitro-benzenesulfonyl)-2,15,20-triaza-tricyclo[14.3.1.06,11]icosa-1(19),6(11),7,9,16(20),17-hexaene-4,12-diyne
  参考文献：
  名称：

  Dependence of reactivity of a novel 2,6-diamino pyridine-based enediyne on the extent of salt formation with external acids: a possible implication in pH based drug design

  摘要：

  A novel pyridine diamine-based cyclic enediyne 1 was synthesized by bis-N-alkylation of 2,6-bis-sulfonamido pyridine 6 followed by deprotection with thiophenol. A variety of salts la-c of the parent amine 1 were prepared. Thermal reactivity studies indicated a dependence of the reactivity upon the extent of salt formation. This observation may be useful in pH-based design of enediynes. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.02.051