1,8-bis-(4-nitrobenzenesulfonyl)-1,4,8,11-tetraazacyclotetradecane

• 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: 1,8-bis-(4-nitrobenzenesulfonyl)-1,4,8,11-tetraazacyclotetradecane
• 英文别名: 1,8-Bis[(4-nitrophenyl)sulfonyl]-1,4,8,11-tetrazacyclotetradecane；1,8-bis[(4-nitrophenyl)sulfonyl]-1,4,8,11-tetrazacyclotetradecane
• 化学式: C₂₂H₃₀N₆O₈S₂
• 分子量: 570.648
• InChiKey: XNWXYSUCZKIAQH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  38
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  207
• 氢给体数：
  2
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  1,8-bis-(4-nitrobenzenesulfonyl)-1,4,8,11-tetraazacyclotetradecane 、 1,2-bis-(3-bromo-1-propynyl)benzene 在 potassium carbonate 作用下， 以 乙腈 为溶剂， 反应 12.0h， 生成 17,23-bis-(4-nitrobenzenesulfonyl)-1,14,17,23-tetraazatricyclo[12.6.6.0[5,10]]hexacosa-5(10),6,8-triene-3,11-diyne
  参考文献：
  名称：

  Synthesis and reactivity of cyclam-based enediynes

  摘要：

  Cyclam-based enediynes 1-3 have been synthesized for the first time either by direct bis- or tetra-alkylation of the cyclam or via double alkylation of the 1,8-bis-sulfonyl derivative. The enediyne 1 readily forms a complex with Ni(II), which also lowered the onset temperature for Bergman cyclization of the parent enediyne by 60 degrees C. In the presence of a co-oxidant, MMPP, the Ni-complex can cleave ds-DNA into the nicked relaxed form at micromolar concentrations. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2005.10.125
• 作为产物：
  描述：

  1,4,8,11-四氮杂环十四烷 、 对硝基苯磺酰氯 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 18.0h， 生成 1-(4-Nitrophenyl)sulfonyl-1,4,8,11-tetrazacyclotetradecane 、 1,8-bis-(4-nitrobenzenesulfonyl)-1,4,8,11-tetraazacyclotetradecane
  参考文献：
  名称：

  Synthesis and reactivity of cyclam-based enediynes

  摘要：

  Cyclam-based enediynes 1-3 have been synthesized for the first time either by direct bis- or tetra-alkylation of the cyclam or via double alkylation of the 1,8-bis-sulfonyl derivative. The enediyne 1 readily forms a complex with Ni(II), which also lowered the onset temperature for Bergman cyclization of the parent enediyne by 60 degrees C. In the presence of a co-oxidant, MMPP, the Ni-complex can cleave ds-DNA into the nicked relaxed form at micromolar concentrations. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2005.10.125