1,10-ditoluenesulfonyl-1,4,7,10-tetraazacyclotridecane-3,8-dione | 121812-78-0

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 大环内酰胺类
• 英文名称: 1,10-ditoluenesulfonyl-1,4,7,10-tetraazacyclotridecane-3,8-dione
• 英文别名: 1,5-Ditosyl-7,12-dioxo-1,5,8,11-tetraaza-cyclotridecan；1,10-bis-(toluene-4-sulfonyl)-1,4,7,10-tetraaza-cyclotridecane-3,8-dione
• CAS: 121812-78-0
• 化学式: C₂₃H₃₀N₄O₆S₂
• 分子量: 522.646
• InChiKey: RYAFHLJBQKUZIG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.62
• 重原子数：
  35.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  132.96
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  1,10-ditoluenesulfonyl-1,4,7,10-tetraazacyclotridecane-3,8-dione 在 氢溴酸 、 溶剂黄146 作用下， 反应 20.0h， 以87%的产率得到1,4,7,10-tetraazacyclotridecane-3,8-dione dihydrobromide
  参考文献：
  名称：

  Synthesis, characterization, and Cu(II) solution chemistry of dioxotetraazamacrocycles

  摘要：

  The synthesis and characterization of four new dioxotetraazamacrocycles: 1,4,8,11-tetraazacyclotetradecane-3,9-dione; 1,4,7,10-tetraazacyclotridecane-2,9-dione 1,4,7,10-tetraazacyclotridecane-3,8-dione; and 1,4,7,10-tetraazacyclododecane-2,9-dione are described. Two related, previously prepared macrocycles, are included in this study: 1,4,8,11-tetraazacyclotetradecane-5,7-dione and 1,4,7,10-tetraazacyclotridecane-11,13-dione. The protonation constants, stability constants with Cu2+ ions, as well as electronic spectra of the di-deprotonated copper(II) complexes are also reported. These results are discussed in terms of the suitability of this new class of Cu-62, Cu-64, Cu-67 complexes in PET imaging or radiotherapeutic applications. The synthetic schemes outlined provide a study of the relative Cu2+ behavior with a family of positional isomers of unsubstituted dioxotetraazamacrocycles.

  DOI：

  10.1139/cjc-77-5-6-614
• 作为产物：
  描述：

  2-氯-N-[2-[(2-氯乙酰基)氨基]乙基]乙酰胺 、 N,N'-二对甲苯磺酰基-1,3-二氨基丙烷 在 sodium hydride 、 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 18.0h， 以36%的产率得到1,10-ditoluenesulfonyl-1,4,7,10-tetraazacyclotridecane-3,8-dione
  参考文献：
  名称：

  Synthesis, characterization, and Cu(II) solution chemistry of dioxotetraazamacrocycles

  摘要：

  The synthesis and characterization of four new dioxotetraazamacrocycles: 1,4,8,11-tetraazacyclotetradecane-3,9-dione; 1,4,7,10-tetraazacyclotridecane-2,9-dione 1,4,7,10-tetraazacyclotridecane-3,8-dione; and 1,4,7,10-tetraazacyclododecane-2,9-dione are described. Two related, previously prepared macrocycles, are included in this study: 1,4,8,11-tetraazacyclotetradecane-5,7-dione and 1,4,7,10-tetraazacyclotridecane-11,13-dione. The protonation constants, stability constants with Cu2+ ions, as well as electronic spectra of the di-deprotonated copper(II) complexes are also reported. These results are discussed in terms of the suitability of this new class of Cu-62, Cu-64, Cu-67 complexes in PET imaging or radiotherapeutic applications. The synthetic schemes outlined provide a study of the relative Cu2+ behavior with a family of positional isomers of unsubstituted dioxotetraazamacrocycles.

  DOI：

  10.1139/cjc-77-5-6-614