O,O,O',O'-tetraethyl S,S'-2,2'-(heptane-1,7-diylbis(azanediyl))bis(2-oxoethane-2,1-diyl) diphosphorodithioate | 1448754-15-1

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机二硫代磷酸及其衍生物
• 英文名称: O,O,O',O'-tetraethyl S,S'-2,2'-(heptane-1,7-diylbis(azanediyl))bis(2-oxoethane-2,1-diyl) diphosphorodithioate
• 英文别名: 2-diethoxyphosphinothioylsulfanyl-N-[7-[(2-diethoxyphosphinothioylsulfanylacetyl)amino]heptyl]acetamide
• CAS: 1448754-15-1
• 化学式: C₁₉H₄₀N₂O₆P₂S₄
• 分子量: 582.748
• InChiKey: XCVFXTRBUIYVPC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  33
• 可旋转键数：
  22
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.89
• 拓扑面积：
  210
• 氢给体数：
  2
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  1,7-二氨基庚烷 在 potassium hydroxide 作用下， 以 甲醇 为溶剂， 反应 14.0h， 生成 O,O,O',O'-tetraethyl S,S'-2,2'-(heptane-1,7-diylbis(azanediyl))bis(2-oxoethane-2,1-diyl) diphosphorodithioate
  参考文献：
  名称：

  Bivalent Organophosphorus Compounds—Synthesis and Acetylcholinesterase Inhibitory Activity

  摘要：

  A series of novel symmetric S,S-2,2-(ethane-1,2-diylbis(azanediyl)) bis(2-oxoethane-2,1-diyl) O,O,O,O-tetraethyl diphosphorodithioate derivatives (12) was designed and synthesized based on the cluster effect and the multiple binding sites of acetylcholinesterase (AChE). The structures of all the newly synthesized title compounds were characterized by H-1 and C-13 NMR as well as elemental analyses. Their inhibitory activities against AChE were tested, and compound 12b exhibited the best activity (6.60-fold higher than ethion). The results suggested that the compound would bind to the catalytic center and the narrow gorge of the AChE simultaneously. Supplementary materials are available for this article. Go to the publisher's online edition of Phosphorus, Sulfer, and Silicon and the Related Elements for the following free supplemental files: Additional table.

  DOI：

  10.1080/10426507.2012.736097

文献信息

• Bivalent Organophosphorus Compounds—Synthesis and Acetylcholinesterase Inhibitory Activity
  作者：Ruliang Xie、Ting Zhang、Qianfei Zhao、Tao Zhang、Xiangdong Mei、Huizhu Yuan、Jun Ning

  DOI：10.1080/10426507.2012.736097

  日期：2013.8.1

  A series of novel symmetric S,S-2,2-(ethane-1,2-diylbis(azanediyl)) bis(2-oxoethane-2,1-diyl) O,O,O,O-tetraethyl diphosphorodithioate derivatives (12) was designed and synthesized based on the cluster effect and the multiple binding sites of acetylcholinesterase (AChE). The structures of all the newly synthesized title compounds were characterized by H-1 and C-13 NMR as well as elemental analyses. Their inhibitory activities against AChE were tested, and compound 12b exhibited the best activity (6.60-fold higher than ethion). The results suggested that the compound would bind to the catalytic center and the narrow gorge of the AChE simultaneously. Supplementary materials are available for this article. Go to the publisher's online edition of Phosphorus, Sulfer, and Silicon and the Related Elements for the following free supplemental files: Additional table.