27,57,63,71-tetrapyrimidin-2-yl-11,14,41,44-tetraoxa-1,8,17,24,27,31,38,47,54,57,63,71-dodecaazaheptacyclo[52.6.6.6(24,31).1(3,7).1(18,22).1(33,37).1(48,52)]hexaheptaconta-3(76),4,6,18(75),19,21,33(68),34,36,48(67),49,51-dodecaene | 1308790-08-0

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 27,57,63,71-tetrapyrimidin-2-yl-11,14,41,44-tetraoxa-1,8,17,24,27,31,38,47,54,57,63,71-dodecaazaheptacyclo[52.6.6.6(24,31).1(3,7).1(18,22).1(33,37).1(48,52)]hexaheptaconta-3(76),4,6,18(75),19,21,33(68),34,36,48(67),49,51-dodecaene
• CAS: 1308790-08-0
• 化学式: C₇₆H₁₀₄N₂₀O₄
• 分子量: 1361.79
• InChiKey: NVQBGJFTGURUOW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.5
• 重原子数：
  100.0
• 可旋转键数：
  4.0
• 环数：
  12.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  214.08
• 氢给体数：
  4.0
• 氢受体数：
  24.0

反应信息

• 作为产物：
  描述：

  1,8-二氨基-3,6-二氧杂辛烷 、 1,8-bis(3-bromobenzyl)-4,11-dipyrimidin-2-yl-1,4,8,11-tetraazacyclotetradecane 在 R-(+)-1,1'-联萘-2,2'-双二苯膦 、 bis(dibenzylideneacetone)-palladium⁽⁰⁾ 、 sodium t-butanolate 作用下， 以 1,4-二氧六环 为溶剂， 反应 0.03h， 以16%的产率得到27,57,63,71-tetrapyrimidin-2-yl-11,14,41,44-tetraoxa-1,8,17,24,27,31,38,47,54,57,63,71-dodecaazaheptacyclo[52.6.6.6(24,31).1(3,7).1(18,22).1(33,37).1(48,52)]hexaheptaconta-3(76),4,6,18(75),19,21,33(68),34,36,48(67),49,51-dodecaene
  参考文献：
  名称：

  Synthesis of Macrobi- and Macrotricyclic Compounds Comprising Pyrimidyl Substituted Cyclen and Cyclam

  摘要：

  The synthesis of novel N-1,N-7-bis(bromobenzyl)cyclens and N-1,N-8-bis(bromobenzyl)cyclens is described. Arylation of these compounds with excess 4,6-dichloropyrimidine and 2-chloropyrimidine gave corresponding tetrasubstituted cyclen and cyclam in good yields. Bis(bromobenzyl)bis(pyrimidyl) substituted cyclens and cyclams were used in the Pd-catalyzed reactions with polyamines to give macrobi- and macrotricycles. The yields of macropolycyclic compounds were shown to be dependent on the nature of starting tetraazamacrocycles and polyamines. In the case of cyclam monopyrimidyl derivatives were also obtained and macropolycyclic compounds were synthesized on their base.

  DOI：

  10.3987/com-10-s(e)98