N-[4-(4'-benzyloxy)-2-fluorobiphenylmethylidene]-P,P-diphenylphosphinamide | 1161419-75-5

• 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: N-[4-(4'-benzyloxy)-2-fluorobiphenylmethylidene]-P,P-diphenylphosphinamide
• CAS: 1161419-75-5
• 化学式: C₃₂H₂₅FNO₂P
• 分子量: 505.528
• InChiKey: LAELARGWRGINGT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.42
• 重原子数：
  37.0
• 可旋转键数：
  8.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.03
• 拓扑面积：
  38.66
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  二碘甲烷 、 N-[4-(4'-benzyloxy)-2-fluorobiphenylmethylidene]-P,P-diphenylphosphinamide 、 1-己炔 在 Schwartz's reagent 、 Dimethylzinc 作用下， 以 二氯甲烷 、 甲苯 为溶剂， 反应 0.02h， 以68%的产率得到N-(R*)-{[(1R*,2R*)-2-butylcyclopropyl]-[4'-benzyloxy-2-fluoro-4-(phenyl)phenyl]methyl}-P,P-diphenylphosphinamide
  参考文献：
  名称：

  Biphenyl C-cyclopropylalkylamides: New scaffolds for targeting estrogen receptor β

  摘要：

  The C-cyclopropylalkylamide scaffold was previously identified as a new structural framework for antiestrogens. A second generation library provided three compounds that bind estrogen receptor ( ER) a. Further screening of this library identified an ER beta hit and inspired another round of SAR. A new focused library was tested for binding to the ERs, and for effects on the growth of breast cancer cell lines and protein levels of common cell cycle regulators. (c) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.03.075
• 作为产物：
  描述：

  二苯基磷酰胺 、 4'-benzyloxy-2-fluorobiphenyl-4-carbaldehyde 在 四氯化钛 、 三乙胺 作用下， 以 二氯甲烷 为溶剂， 以67%的产率得到N-[4-(4'-benzyloxy)-2-fluorobiphenylmethylidene]-P,P-diphenylphosphinamide
  参考文献：
  名称：

  Biphenyl C-cyclopropylalkylamides: New scaffolds for targeting estrogen receptor β

  摘要：

  The C-cyclopropylalkylamide scaffold was previously identified as a new structural framework for antiestrogens. A second generation library provided three compounds that bind estrogen receptor ( ER) a. Further screening of this library identified an ER beta hit and inspired another round of SAR. A new focused library was tested for binding to the ERs, and for effects on the growth of breast cancer cell lines and protein levels of common cell cycle regulators. (c) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.03.075