tert-butyl N-benzyl-N-[5-[1,4,12-tris[5-[benzyl(tert-butoxycarbonyl)amino]pentyl]-1,4,8,12-tetrazacyclopentadec-8-yl]pentyl]carbamate | 192518-28-8

• 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: tert-butyl N-benzyl-N-[5-[1,4,12-tris[5-[benzyl(tert-butoxycarbonyl)amino]pentyl]-1,4,8,12-tetrazacyclopentadec-8-yl]pentyl]carbamate
• 英文别名: tert-butyl N-benzyl-N-[5-[1,4,12-tris[5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,4,8,12-tetrazacyclopentadec-8-yl]pentyl]carbamate
• CAS: 192518-28-8
• 化学式: C₇₉H₁₂₆N₈O₈
• 分子量: 1315.92
• InChiKey: MPZVQBGNCJBMIF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  15
• 重原子数：
  95
• 可旋转键数：
  40
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  131
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  tert-butyl N-benzyl-N-[5-[1,4,12-tris[5-[benzyl(tert-butoxycarbonyl)amino]pentyl]-1,4,8,12-tetrazacyclopentadec-8-yl]pentyl]carbamate 在 盐酸 作用下， 以 甲醇 为溶剂， 生成 N-benzyl-5-[1,4,12-tris[5-(benzylamino)pentyl]-1,4,8,12-tetrazacyclopentadec-8-yl]pentan-1-amine
  参考文献：
  名称：

  Modelisation, Synthesis and Anti-HIV activities of N,N,N′,N″,N‴-pentakistetraazamacrocycles salts derivatives

  摘要：

  The syntheses and the anti-HIV activities of new N,N,N',N '',N'''-pentakis-tetraazamacrocyles salts analogues are described. From computer modeling studies, it was found that zinc coordination capacity of these pentakis derivatives was larger than the one of the corresponding tetrakis analogues. This suggest that a metal chelation energy could be a criteria to design novel anti-HIV polyazamacrocyles. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)00222-9
• 作为产物：
  描述：

  1,4,8,12-四氮杂环十五烷 、 Toluene-4-sulfonic acid 5-(benzyl-tert-butoxycarbonyl-amino)-pentyl ester 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 tert-butyl N-benzyl-N-[5-[1,4,12-tris[5-[benzyl(tert-butoxycarbonyl)amino]pentyl]-1,4,8,12-tetrazacyclopentadec-8-yl]pentyl]carbamate
  参考文献：
  名称：

  Modelisation, Synthesis and Anti-HIV activities of N,N,N′,N″,N‴-pentakistetraazamacrocycles salts derivatives

  摘要：

  The syntheses and the anti-HIV activities of new N,N,N',N '',N'''-pentakis-tetraazamacrocyles salts analogues are described. From computer modeling studies, it was found that zinc coordination capacity of these pentakis derivatives was larger than the one of the corresponding tetrakis analogues. This suggest that a metal chelation energy could be a criteria to design novel anti-HIV polyazamacrocyles. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)00222-9