Tert-butyl 2-[12-(2-ethoxy-2-oxoethoxy)-3,9-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate | 1073152-12-1

• 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 2-[12-(2-ethoxy-2-oxoethoxy)-3,9-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate
• CAS: 1073152-12-1
• 化学式: C₃₃H₅₄N₄O₉
• 分子量: 650.813
• InChiKey: XQHNIHNIQBDPGV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  46
• 可旋转键数：
  17
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.73
• 拓扑面积：
  137
• 氢给体数：
  0
• 氢受体数：
  13

反应信息

• 作为反应物：
  描述：

  十二烷基伯胺 、 Tert-butyl 2-[12-(2-ethoxy-2-oxoethoxy)-3,9-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate 在 三甲基铝 作用下， 以 甲苯 为溶剂， 以87%的产率得到Tert-butyl 2-[12-[2-(dodecylamino)-2-oxoethoxy]-3,9-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate
  参考文献：
  名称：

  Synthesis of a novel amphiphilic GdPCTA-[12] derivative as a potential micellar MRI contrast agent

  摘要：

  A novel amphiphilic contrast agent, a GdPCTA-[12] derivative containing a dodecyl chain as lipophilic moiety, has been prepared. A convergent synthetic route from commercially available diethylene triamine and 3-hydroxypyridine is described. The target amphiphilic gadolinium complex was obtained in nine steps in 22% overall yield. Physicochemical properties and relaxivity measurements of this new contrast agent are described. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2008.07.160
• 作为产物：
  描述：

  ethyl ((2,6-bis(bromomethyl)pyridin-3-yl)oxy)acetate 、 di-tert-butyl 2,2'-((((2-(tert-butoxy)-2-oxoethyl)azanediyl)bis(ethane-2,1-diyl))bis(azanediyl))diacetate 在 sodium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 3.0h， 以87%的产率得到Tert-butyl 2-[12-(2-ethoxy-2-oxoethoxy)-3,9-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate
  参考文献：
  名称：

  Synthesis of a novel amphiphilic GdPCTA-[12] derivative as a potential micellar MRI contrast agent

  摘要：

  A novel amphiphilic contrast agent, a GdPCTA-[12] derivative containing a dodecyl chain as lipophilic moiety, has been prepared. A convergent synthetic route from commercially available diethylene triamine and 3-hydroxypyridine is described. The target amphiphilic gadolinium complex was obtained in nine steps in 22% overall yield. Physicochemical properties and relaxivity measurements of this new contrast agent are described. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2008.07.160