3-Phenyl-norbornen-2-carbonsaeure-methylester | 1021-66-5

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 肉桂酸及其衍生物
• 英文名称: 3-Phenyl-norbornen-2-carbonsaeure-methylester
• 英文别名: Methyl 3-phenylbicyclo[2.2.1]hept-2-ene-2-carboxylate
• CAS: 1021-66-5
• 化学式: C₁₅H₁₆O₂
• 分子量: 228.291
• InChiKey: GKWNAKMFUGNGOE-UHFFFAOYSA-N

物化性质

• 沸点：
  103-104 °C(Press: 0.17 Torr)
• 密度：
  1.163±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  methyl 3-phenylbicyclo<2.2.1>hepta-2,5-diene-2-carboxylate 生成 3-Phenyl-norbornen-2-carbonsaeure-methylester
  参考文献：
  名称：

  Kaupp,G., Justus Liebigs Annalen der Chemie, 1973, p. 844 - 878

  摘要：

  DOI：

文献信息

• QSAR studies and pharmacophore identification for arylsubstituted cycloalkenecarboxylic acid methyl esters with affinity for the human dopamine transporter
  作者：Helena S. Christensen、Søren V. Boye、Jacob Thinggaard、Steffen Sinning、Ove Wiborg、Birgit Schiøtt、Mikael Bols

  DOI：10.1016/j.bmc.2007.05.015

  日期：2007.8

  Data from a series of 29 monoamine transport inhibitors were used to generate 2D and 3D QSAR models for their binding affinity to the human dopamine transporter (hDAT). Among the inhibitors were many non-nitrogen containing compounds. The 2D QSAR analysis resulted in the equation -log K-i = 4.00 - 3.93E(LUMO) - 0.67E(HOMO) - 3.24 sigma(p), which predicted the importance of electron withdrawing groups in the aromatic moiety. However, the model failed to predict the observed poor binding of nitro-substituted compounds. In contrast, a derived 3D QSAR model was capable of predicting these more correctly. (c) 2007 Elsevier Ltd. All rights reserved.
• Kaupp,G., Justus Liebigs Annalen der Chemie, 1973, p. 844 - 878
  作者：Kaupp,G.

  DOI：——

  日期：——