4-(3,7,12,18-Tetraaza-bicyclo[12.3.1]octadeca-1(17),14(18),15-trien-16-yl)-piperazine-1-carboxylic acid tert-butyl ester | 215164-28-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: 4-(3,7,12,18-Tetraaza-bicyclo[12.3.1]octadeca-1(17),14(18),15-trien-16-yl)-piperazine-1-carboxylic acid tert-butyl ester
• CAS: 215164-28-6
• 化学式: C₂₃H₄₀N₆O₂
• 分子量: 432.61
• InChiKey: DORUPFPAHFSJRW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.09
• 重原子数：
  31.0
• 可旋转键数：
  1.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.74
• 拓扑面积：
  81.76
• 氢给体数：
  3.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  4-(3,7,12,18-Tetraaza-bicyclo[12.3.1]octadeca-1(17),14(18),15-trien-16-yl)-piperazine-1-carboxylic acid tert-butyl ester 在 potassium carbonate 、 三氟乙酸 作用下， 以 乙腈 为溶剂， 生成 16-Piperazin-1-yl-3,7,12-tris-(3-trifluoromethyl-benzyl)-3,7,12,18-tetraaza-bicyclo[12.3.1]octadeca-1(17),14(18),15-triene
  参考文献：
  名称：

  New piperazinyl polyazacyclophane scaffolds, libraries and biological activities

  摘要：

  Four novel unsymmetric piperazinyl polyazacyclophane scaffolds 1-4 were synthesized in high yields by an efficient cyclization strategy. Twenty-six libraries 12-37 (total 16000 compounds) were generated by a solution-phase combinatorial approach from 1-4 and thirty-eight functional groups. Potent antibacterial and HIV-1 tat/TAR protein-RNA disrupting activities were discovered. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00424-7
• 作为产物：
  描述：

  4-piperazinyl-2,6-bis-hydroxymethyl pyridine 在 sodium hydroxide 、 potassium carbonate 、 caesium carbonate 、 苯硫酚 、 三乙胺 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 生成 4-(3,7,12,18-Tetraaza-bicyclo[12.3.1]octadeca-1(17),14(18),15-trien-16-yl)-piperazine-1-carboxylic acid tert-butyl ester
  参考文献：
  名称：

  New piperazinyl polyazacyclophane scaffolds, libraries and biological activities

  摘要：

  Four novel unsymmetric piperazinyl polyazacyclophane scaffolds 1-4 were synthesized in high yields by an efficient cyclization strategy. Twenty-six libraries 12-37 (total 16000 compounds) were generated by a solution-phase combinatorial approach from 1-4 and thirty-eight functional groups. Potent antibacterial and HIV-1 tat/TAR protein-RNA disrupting activities were discovered. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00424-7