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 | 1073152-15-4

• 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-[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
• CAS: 1073152-15-4
• 化学式: C₄₃H₇₅N₅O₈
• 分子量: 790.097
• InChiKey: FDYBLJDOKVHMIP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8
• 重原子数：
  56
• 可旋转键数：
  26
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.79
• 拓扑面积：
  140
• 氢给体数：
  1
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  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 在 盐酸 作用下， 以 乙醚 、 二氯甲烷 为溶剂， 反应 24.0h， 以100%的产率得到2-[3,9-Bis(carboxymethyl)-12-[2-(dodecylamino)-2-oxoethoxy]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid
  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：

  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