2-[4,7-Bis(carboxymethyl)-10-[2-[[2-[carboxymethyl-[3-[2-[2-[3-[carboxymethyl-[2-oxo-2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethylamino]ethyl]amino]propoxy]ethoxy]ethoxy]propyl]amino]acetyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid | 1296130-71-6

• 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: 2-[4,7-Bis(carboxymethyl)-10-[2-[[2-[carboxymethyl-[3-[2-[2-[3-[carboxymethyl-[2-oxo-2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethylamino]ethyl]amino]propoxy]ethoxy]ethoxy]propyl]amino]acetyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• CAS: 1296130-71-6
• 化学式: C₅₀H₉₀N₁₂O₂₁
• 分子量: 1195.33
• InChiKey: DOUOZCHGOQFFRW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -22.4
• 重原子数：
  83
• 可旋转键数：
  40
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  417
• 氢给体数：
  10
• 氢受体数：
  31

反应信息

• 作为产物：
  描述：

  在 甲酸 作用下， 反应 24.0h， 以97%的产率得到2-[4,7-Bis(carboxymethyl)-10-[2-[[2-[carboxymethyl-[3-[2-[2-[3-[carboxymethyl-[2-oxo-2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethylamino]ethyl]amino]propoxy]ethoxy]ethoxy]propyl]amino]acetyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
  参考文献：
  名称：

  A straightforward and convenient pathway for the synthesis of functional bismacrocyclic ligands

  摘要：

  The synthesis of a novel DO3A-based bismacrocyclic ligand is reported. The synthetic pathway involved a series of simple and convenient steps, which can easily provide the desired product in larger quantities than produced in current synthetic procedures. This method enables the facile preparation of binuclear macrocyclic complexes which can be used in MRI, as well as other molecular imaging modalities. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2011.01.133