tert-butyl {4-[2-(bis-benzyloxycarbonylmethyl-amino)ethyl]-7-tert-butoxycarbonylmethyl [1,4,7]triazonan-1-yl}acetate | 1041706-11-9

• 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 {4-[2-(bis-benzyloxycarbonylmethyl-amino)ethyl]-7-tert-butoxycarbonylmethyl [1,4,7]triazonan-1-yl}acetate
• CAS: 1041706-11-9
• 化学式: C₃₈H₅₆N₄O₈
• 分子量: 696.885
• InChiKey: KVOAPJOJSJINOF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.38
• 重原子数：
  50.0
• 可旋转键数：
  15.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  118.16
• 氢给体数：
  0.0
• 氢受体数：
  12.0

反应信息

• 作为反应物：
  描述：

  tert-butyl {4-[2-(bis-benzyloxycarbonylmethyl-amino)ethyl]-7-tert-butoxycarbonylmethyl [1,4,7]triazonan-1-yl}acetate 在 盐酸 作用下， 以 水 为溶剂， 反应 5.0h， 以95%的产率得到[2-(4,7-biscarboxymethyl[1,4,7]triazacyclonona-1-ylethyl)carbonyl-methylamino]acetic acid
  参考文献：
  名称：

  Efficient synthesis and evaluation of bimodal ligand NETA

  摘要：

  The efficient and short synthetic route to the structurally novel bimodal ligand NETA for antibody-targeted radiation therapy (radioimmunotherapy, RIT) of cancer was developed. The structure of NETA was determined by X-ray crystallography. The arsenazo-based UV spectroscopic complexation kinetics data suggest that NETA is a promising chelator for use in RIT applications of (212)Bi, (213)Bi, and (177)Lu. (c) 2008 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2008.03.084
• 作为产物：
  描述：

  2-[bis(benzyloxycarbonylmethyl)amino]ethyl bromide 、 1,4,7-三氮杂环壬烷-1,4-二乙酸二叔丁酯 在 N,N-二异丙基乙胺 作用下， 以 乙腈 为溶剂， 反应 48.0h， 以62%的产率得到tert-butyl {4-[2-(bis-benzyloxycarbonylmethyl-amino)ethyl]-7-tert-butoxycarbonylmethyl [1,4,7]triazonan-1-yl}acetate
  参考文献：
  名称：

  Efficient synthesis and evaluation of bimodal ligand NETA

  摘要：

  The efficient and short synthetic route to the structurally novel bimodal ligand NETA for antibody-targeted radiation therapy (radioimmunotherapy, RIT) of cancer was developed. The structure of NETA was determined by X-ray crystallography. The arsenazo-based UV spectroscopic complexation kinetics data suggest that NETA is a promising chelator for use in RIT applications of (212)Bi, (213)Bi, and (177)Lu. (c) 2008 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2008.03.084