methyl 2-(3-chlorophenyl)-3-(3,4-dichlorophenyl)-4-nitrobutanoate | 1459756-87-6

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 英文名称: methyl 2-(3-chlorophenyl)-3-(3,4-dichlorophenyl)-4-nitrobutanoate
• CAS: 1459756-87-6
• 化学式: C₁₇H₁₄Cl₃NO₄
• 分子量: 402.661
• InChiKey: GEYKJCOWXYDMHQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.96
• 重原子数：
  25.0
• 可旋转键数：
  6.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  69.44
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  methyl 2-(3-chlorophenyl)-3-(3,4-dichlorophenyl)-4-nitrobutanoate 在 氢气 作用下， 以 乙醇 、 水 为溶剂， 反应 18.0h， 生成
  参考文献：
  名称：

  Synthesis and biological evaluation of novel 3,4-diaryl lactam derivatives as triple reuptake inhibitors

  摘要：

  A series of 3,4-diarylpyrrolidin-2-one was designed, prepared and evaluated as triple reuptake inhibitors for antidepressant. Most compounds exhibited comparable in vitro efficacy as norepinephrine and dopamine transporter reuptake inhibitors. Especially, 2i showed better potency than GBR-12909 (IC50 = 14 - nM) which was used as reference compound for dopamine transporter. In addition, 2a and 2b showed inhibition (5.17 mu M-85.6 nM) for three transporters. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.08.062
• 作为产物：
  描述：

  3-氯苯乙酸 在 正丁基锂 、 氯化亚砜 、 二异丙胺 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 反应 7.0h， 生成 methyl 2-(3-chlorophenyl)-3-(3,4-dichlorophenyl)-4-nitrobutanoate
  参考文献：
  名称：

  Synthesis and biological evaluation of novel 3,4-diaryl lactam derivatives as triple reuptake inhibitors

  摘要：

  A series of 3,4-diarylpyrrolidin-2-one was designed, prepared and evaluated as triple reuptake inhibitors for antidepressant. Most compounds exhibited comparable in vitro efficacy as norepinephrine and dopamine transporter reuptake inhibitors. Especially, 2i showed better potency than GBR-12909 (IC50 = 14 - nM) which was used as reference compound for dopamine transporter. In addition, 2a and 2b showed inhibition (5.17 mu M-85.6 nM) for three transporters. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.08.062