tert-butyl 2-{4-[2-(tert-butoxy)-2-oxoethyl]-7-(thiophen-2-ylmethyl)-1,4,7-triazanonan-1-yl}acetate | 1598386-25-4

• 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 2-{4-[2-(tert-butoxy)-2-oxoethyl]-7-(thiophen-2-ylmethyl)-1,4,7-triazanonan-1-yl}acetate
• 英文别名: Tert-butyl 2-{4-[2-(tert-butoxy)-2-oxoethyl]-7-(thiophen-2-ylmethyl)-1,4,7-triazonan-1-yl}acetate；tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(thiophen-2-ylmethyl)-1,4,7-triazonan-1-yl]acetate
• CAS: 1598386-25-4
• 化学式: C₂₃H₃₉N₃O₄S
• 分子量: 453.646
• InChiKey: PCCFZXSXLNZFNL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  31
• 可旋转键数：
  10
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.74
• 拓扑面积：
  90.6
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  tert-butyl 2-{4-[2-(tert-butoxy)-2-oxoethyl]-7-(thiophen-2-ylmethyl)-1,4,7-triazanonan-1-yl}acetate 在 盐酸 作用下， 以 1,4-二氧六环 为溶剂， 反应 24.0h， 以80%的产率得到2-[4-(carboxymethyl)-7-(thiophen-2-ylmethyl)-1,4,7-triazanonan-1-yl]acetic acid
  参考文献：
  名称：

  [EN] MULTIFUNCTIONAL CHELATORS, COMPLEXES, AND COMPOSITIONS THEREOF, AND METHODS OF USING SAME
  [FR] CHÉLATEURS MULTIFONCTIONNELS, COMPLEXES, ET COMPOSITIONS DE CEUX-CI, ET LEURS PROCÉDÉS D'UTILISATION

  摘要：

  多功能螯合剂，其金属配合物，组合物以及在细胞疾病的诊断成像和治疗中的制备和使用方法。

  公开号：

  WO2015051362A1
• 作为产物：
  描述：

  2-噻吩甲醛 、 1,4,7-三氮杂环壬烷-1,4-二乙酸二叔丁酯 在 三乙酰氧基硼氢化钠 、 盐酸 作用下， 以 1,2-二氯乙烷 、 水 为溶剂， 反应 72.17h， 以73%的产率得到tert-butyl 2-{4-[2-(tert-butoxy)-2-oxoethyl]-7-(thiophen-2-ylmethyl)-1,4,7-triazanonan-1-yl}acetate
  参考文献：
  名称：

  Novel hexadentate and pentadentate chelators for 64Cu-based targeted PET imaging

  摘要：

  A series of new hexadentate and pentadentate chelators were designed and synthesized as chelators of Cu-64. The new pentadentate and hexadentate chelators contain different types of donor groups and are expected to form neutral complexes with Cu(II). The new chelators were evaluated for complex kinetics and stability with Cu-64. The new chelators instantly bound to Cu-64 with high labeling efficiency and maximum specific activity. All Cu-64-radiolabeled complexes in human serum remained intact for 2 days. The Cu-64-radiolabeled complexes were further challenged by EDTA in a 100-fold molar excess. Among the Cu-64-radiolabeled complexes evaluated, Cu-64-complex of the new chelator E was well tolerated with a minimal transfer of Cu-64 to EDTA. Cu-64-radiolabeled complex of the new chelator E was further evaluated for biodistribution studies using mice and displayed rapid blood clearance and low organ uptake. Cu-64-chelator E produced a favorable in vitro and in vivo complex stability profiles comparable to Cu-64 complex of the known hexadentate NOTA chelator. The in vitro and in vivo data highlight strong potential of the new chelator E for targeted PET imaging application. (C) 2014 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmc.2014.02.041

文献信息

• MULTIFUNCTIONAL CHELATORS, COMPLEXES, AND COMPOSITIONS THEREOF, AND METHODS OF USING SAME
  申请人：ILLINOIS INSTITUTE OF TECHNOLOGY

  公开号：US20160235870A1

  公开（公告）日：2016-08-18

  Multifunctional chelators, metal complexes thereof, compositions thereof, and methods of making and use in diagnostic imaging and treatment of cellular disorders.

  多功能螯合剂，其金属配合物，组合物以及在诊断成像和治疗细胞疾病方面的制备和使用方法。
• Multifunctional chelators, complexes, and compositions thereof, and methods of using same
  申请人：Chong Hyun-Soon

  公开号：US10842893B2

  公开（公告）日：2020-11-24

  Multifunctional chelators, metal complexes thereof, compositions thereof, and methods of making and use in diagnostic imaging and treatment of cellular disorders.

  多功能螯合剂、其金属复合物、其组合物，以及在诊断成像和治疗细胞疾病中的制造和使用方法。