N¹-(2-mercapto-2-methylpropyl)-N²-<2-<(1-methylpropyl)thio>2-methylpropyl>-1,2-benzenediamine

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: N¹-(2-mercapto-2-methylpropyl)-N²-<2-<(1-methylpropyl)thio>2-methylpropyl>-1,2-benzenediamine
• 英文别名: 2-(2-Mercapto-2-methylpropylamino)1-[2-(1-methylpropylthio)-2-methylpropylamino)benzene；1-[2-[(2-Butan-2-ylsulfanyl-2-methylpropyl)amino]anilino]-2-methylpropane-2-thiol
• 化学式: C₁₈H₃₂N₂S₂
• 分子量: 340.597
• InChiKey: LSPZZGFSZQVKKA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.4
• 重原子数：
  22
• 可旋转键数：
  9
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  50.4
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2,2'-dithiobis(2-methylpropanal) 在 氨 、 sodium 、 sodium hydride 、 sodium cyanoborohydride 、 溶剂黄146 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 20.5h， 生成 N¹-(2-mercapto-2-methylpropyl)-N²-<2-<(1-methylpropyl)thio>2-methylpropyl>-1,2-benzenediamine
  参考文献：
  名称：

  Structure-activity relationship of 99mTc complexes of phenylenediamine-thiol-thioether ligands (PhAT) to brain uptake in rats

  摘要：

  A novel class of ligands, phenylenediamine-thiol-thioether (PhAT), was synthesized, and their Tc-99m complexes were evaluated for potential use as a functional brain imaging agent. The ligands reacted with (NaTcO4)-Tc-99m and SnCl2 to form single, stable, neutral, and lipophilic Te-99m complexes. Several of these complexes showed significant brain uptake and retention in rats. In particular, the S-ethyl, allyl, and propargyl derivatives had high initial brain uptake (0.88, 0.99, and 0.82% dose/g at 5 min, respectively) and good retention (0.71, 0.75, and 0.67% dose/g at 30 min). The structure-activity relationship of alkyl, alkenyl, and alkynyl thioether derivatives is reported.

  DOI：

  10.1021/jm00053a010

文献信息

• Hydrocarbylphenyl diaminodithiol derivatives
  申请人：AMERSHAM INTERNATIONAL plc

  公开号：EP0432988B1

  公开（公告）日：1994-02-16
• US5026913A
  申请人：——

  公开号：US5026913A

  公开（公告）日：1991-06-25
• US5080884A
  申请人：——

  公开号：US5080884A

  公开（公告）日：1992-01-14
• Structure-activity relationship of 99mTc complexes of phenylenediamine-thiol-thioether ligands (PhAT) to brain uptake in rats
  作者：Bill J. McBride、Ronald M. Baldwin、Janice M. Kerr、Jiann Long Wu、Lisa M. Schultze、Nilda E. Salazar、James M. Chinitz、Edmund F. Byrne

  DOI：10.1021/jm00053a010

  日期：1993.1

  A novel class of ligands, phenylenediamine-thiol-thioether (PhAT), was synthesized, and their Tc-99m complexes were evaluated for potential use as a functional brain imaging agent. The ligands reacted with (NaTcO4)-Tc-99m and SnCl2 to form single, stable, neutral, and lipophilic Te-99m complexes. Several of these complexes showed significant brain uptake and retention in rats. In particular, the S-ethyl, allyl, and propargyl derivatives had high initial brain uptake (0.88, 0.99, and 0.82% dose/g at 5 min, respectively) and good retention (0.71, 0.75, and 0.67% dose/g at 30 min). The structure-activity relationship of alkyl, alkenyl, and alkynyl thioether derivatives is reported.