N,N,N-tris(2-methyl-2-mercaptopropyl)-1,4,7-triazacyclononane

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: N,N,N-tris(2-methyl-2-mercaptopropyl)-1,4,7-triazacyclononane
• 英文别名: 1-[4,7-Bis(2-methyl-2-sulfanylpropyl)-1,4,7-triazonan-1-yl]-2-methylpropane-2-thiol
• 化学式: C₁₈H₃₉N₃S₃
• 分子量: 393.726
• InChiKey: KBLYEPHFLNIZJQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  24
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  12.7
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  N,N,N-tris(2-methyl-2-mercaptopropyl)-1,4,7-triazacyclononane 、 tin(II) tartrate 、 ammonium [(99)Tc]pertechnate 以 乙醇 为溶剂， 以27%的产率得到tin(N,N',N''-tris(2-methyl-(2-mercaptopropyl)-1,4,7-triazacyclononano))pertechnetate*chloroform
  参考文献：
  名称：

  Synthesis and characterization of a cationic tin(IV) complex: Relevance to nuclear medicine

  摘要：

  An attempted reduction of ammonium pertechnetate with tin(II) tartrate in the presence of the N,N',N"-tris[2-methyl-(2-mercaptopropyl)}-1,4,7-triazacyclononane (N3C18S3) ligand resulted in the isolation of an Sn-N3S3 complex, as shown by single-crystal X-ray structural analysis, IR and FAB mass spectroscopy. The tin atom was found to possess highly distorted octahedral geometry. The oxidation of tin(II) to tin(IV) occurs during the complexation process and pertechnetate is found as the counter-anion.

  DOI：

  10.1016/s0277-5387(00)80236-3