[(1R,2S,4S)-4-(4-Chloro-benzenesulfonyl)-4-(2,5-difluoro-phenyl)-2-hydroxymethyl-cyclohexylmethanesulfonylmethyl]-phosphonic acid diethyl ester | 894853-88-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: [(1R,2S,4S)-4-(4-Chloro-benzenesulfonyl)-4-(2,5-difluoro-phenyl)-2-hydroxymethyl-cyclohexylmethanesulfonylmethyl]-phosphonic acid diethyl ester
• CAS: 894853-88-4
• 化学式: C₂₅H₃₂ClF₂O₈PS₂
• 分子量: 629.08
• InChiKey: RIGSBETVAKOBQF-CEYNDMKZSA-N

物化性质

• 沸点：
  779.7±60.0 °C(predicted)
• 密度：
  1.377±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.33
• 重原子数：
  39.0
• 可旋转键数：
  12.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  124.04
• 氢给体数：
  1.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  [(1R,2S,4S)-4-(4-Chloro-benzenesulfonyl)-4-(2,5-difluoro-phenyl)-2-hydroxymethyl-cyclohexylmethanesulfonylmethyl]-phosphonic acid diethyl ester 在 吡啶 、 4-二甲氨基吡啶 、 正丁基锂 作用下， 以 四氢呋喃 为溶剂， 生成 [(4aR,6S,8aR)-6-(4-Chloro-benzenesulfonyl)-6-(2,5-difluoro-phenyl)-2,2-dioxo-decahydro-2λ6-isothiochromen-3-yl]-phosphonic acid diethyl ester
  参考文献：
  名称：

  3,4-Fused cyclohexyl sulfones as γ-secretase inhibitors

  摘要：

  The 3,4-fused sulfamides, sulfonamides and sulfone have been identified as highly potent gamma-secretase inhibitors. Evaluation of the SAR of substitution within these series has allowed the identification of a range of compounds which significantly reduce brain A beta in transgenic mouse models and thus have potential as possible treatments for Alzheimer's disease. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.12.083
• 作为产物：
  描述：

  {2-[(1S,2R,5S)-5-(4-Chloro-benzenesulfonyl)-5-(2,5-difluoro-phenyl)-2-methanesulfonylmethyl-cyclohexylmethoxy]-ethyl}-trimethyl-silane 在 三氟化硼乙醚 、 lithium hexamethyldisilazane 作用下， 以 二氯甲烷 为溶剂， 生成 [(1R,2S,4S)-4-(4-Chloro-benzenesulfonyl)-4-(2,5-difluoro-phenyl)-2-hydroxymethyl-cyclohexylmethanesulfonylmethyl]-phosphonic acid diethyl ester
  参考文献：
  名称：

  3,4-Fused cyclohexyl sulfones as γ-secretase inhibitors

  摘要：

  The 3,4-fused sulfamides, sulfonamides and sulfone have been identified as highly potent gamma-secretase inhibitors. Evaluation of the SAR of substitution within these series has allowed the identification of a range of compounds which significantly reduce brain A beta in transgenic mouse models and thus have potential as possible treatments for Alzheimer's disease. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.12.083