(10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)-phosphonic acid diethyl ester | 139606-27-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 二苯并环庚烯
• 英文名称: (10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)-phosphonic acid diethyl ester
• CAS: 139606-27-2
• 化学式: C₁₉H₂₃O₃P
• 分子量: 330.364
• InChiKey: YTLMEOJXHGFBGJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.14
• 重原子数：
  23.0
• 可旋转键数：
  5.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  35.53
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  (10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)-phosphonic acid diethyl ester 生成 (10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)-phosphonic acid
  参考文献：
  名称：

  Benzylphosphonic acid inhibitors of human prostatic acid phosphatase

  摘要：

  A series of alpha-substituted benzylphosphonic acids is described as inhibitors of human prostatic acid phosphatase, an enzyme which has been used as a model to study aryl phosphatases. The most potent inhibitors in this series are 2-trifluoromethylbenzhydrylphosphonic acid (9 mu M), and alpha-(2-phenylethyl)benzylphosphonic acid (14 mu M) The structure-activity studies suggest that bulk tolerance beyond the phosphate binding area limits the steric or hydrophobic contribution to inhibitor potency achieved through alpha-carbon substitution.

  DOI：

  10.1016/0960-894x(96)00018-2
• 作为产物：
  描述：

  二苯并噻唑 在 三溴化磷 作用下， 生成 (10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)-phosphonic acid diethyl ester
  参考文献：
  名称：

  Benzylphosphonic acid inhibitors of human prostatic acid phosphatase

  摘要：

  A series of alpha-substituted benzylphosphonic acids is described as inhibitors of human prostatic acid phosphatase, an enzyme which has been used as a model to study aryl phosphatases. The most potent inhibitors in this series are 2-trifluoromethylbenzhydrylphosphonic acid (9 mu M), and alpha-(2-phenylethyl)benzylphosphonic acid (14 mu M) The structure-activity studies suggest that bulk tolerance beyond the phosphate binding area limits the steric or hydrophobic contribution to inhibitor potency achieved through alpha-carbon substitution.

  DOI：

  10.1016/0960-894x(96)00018-2