tert-butyl {7-[2-(bis-benzyloxycarbonylmethyl-amino)-ethyl]-4,10-bis-tert-butoxycarbonylmethyl-1,4,7,10-tetraaza-cyclododec-1-yl}-acetate | 1093632-53-1

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: tert-butyl {7-[2-(bis-benzyloxycarbonylmethyl-amino)-ethyl]-4,10-bis-tert-butoxycarbonylmethyl-1,4,7,10-tetraaza-cyclododec-1-yl}-acetate
• CAS: 1093632-53-1
• 化学式: C₄₆H₇₁N₅O₁₀
• 分子量: 854.097
• InChiKey: URHLZKFTVMDAII-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.02
• 重原子数：
  61.0
• 可旋转键数：
  17.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.63
• 拓扑面积：
  147.7
• 氢给体数：
  0.0
• 氢受体数：
  15.0

反应信息

• 作为反应物：
  描述：

  tert-butyl {7-[2-(bis-benzyloxycarbonylmethyl-amino)-ethyl]-4,10-bis-tert-butoxycarbonylmethyl-1,4,7,10-tetraaza-cyclododec-1-yl}-acetate 在 盐酸 作用下， 以 水 为溶剂， 反应 5.0h， 以89%的产率得到{7-[2-bis-(carboxymethyl)-aminoethyl]-4,10-bis-(carboxymethyl)-1,4,7,10-tetraazacyclo-dodec-1-yl}-acetic acid
  参考文献：
  名称：

  Synthesis and biological evaluation of a novel decadentate ligand DEPA

  摘要：

  An efficient and short synthetic route to a novel decadentate ligand 7-[2-(bis-carboxymethyl-amino)-ethyl]-4,10-bis-carboxymethyl-1,4,7,10-tetraaza-cyclododec-1-yl-acetic acid (DEPA) with both macrocyclic and acyclic binding moieties is reported. A reproducible and scalable synthetic method to a precursor molecule of DEPA, 1,4,7-tris(tert-butoxycarbonylmethyl) tetraazacyclododecane was developed. DEPA was evaluated as a chelator of (177)Lu, (212)Bi, and (213)Bi for potential use in an antibody-targeted cancer therapy, radioimmunotherapy (RIT) using Arsenazo III based spectroscopic complexation kinetics, in vitro serum stability, and in vivo biodistribution studies. (C) 2008 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2008.09.063
• 作为产物：
  描述：

  2-[bis(benzyloxycarbonylmethyl)amino]ethyl bromide 、 1,4,7,10-四氮杂环十二烷-1,4,7-三乙酸三叔丁酯 在 N,N-二异丙基乙胺 作用下， 以 乙腈 为溶剂， 反应 96.0h， 以56%的产率得到tert-butyl {7-[2-(bis-benzyloxycarbonylmethyl-amino)-ethyl]-4,10-bis-tert-butoxycarbonylmethyl-1,4,7,10-tetraaza-cyclododec-1-yl}-acetate
  参考文献：
  名称：

  Synthesis and biological evaluation of a novel decadentate ligand DEPA

  摘要：

  An efficient and short synthetic route to a novel decadentate ligand 7-[2-(bis-carboxymethyl-amino)-ethyl]-4,10-bis-carboxymethyl-1,4,7,10-tetraaza-cyclododec-1-yl-acetic acid (DEPA) with both macrocyclic and acyclic binding moieties is reported. A reproducible and scalable synthetic method to a precursor molecule of DEPA, 1,4,7-tris(tert-butoxycarbonylmethyl) tetraazacyclododecane was developed. DEPA was evaluated as a chelator of (177)Lu, (212)Bi, and (213)Bi for potential use in an antibody-targeted cancer therapy, radioimmunotherapy (RIT) using Arsenazo III based spectroscopic complexation kinetics, in vitro serum stability, and in vivo biodistribution studies. (C) 2008 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2008.09.063