2-(4,5-dimethoxy-2-pyrrolidin-1-ylsulfonylphenyl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide | 569671-18-7

• 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: 2-(4,5-dimethoxy-2-pyrrolidin-1-ylsulfonylphenyl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
• CAS: 569671-18-7
• 化学式: C₂₇H₃₇N₃O₅S
• 分子量: 515.674
• InChiKey: UVLQHEVXPSMZAK-HSZRJFAPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  36
• 可旋转键数：
  10
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  87.8
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  2-(4,5-dimethoxy-2-(pyrrolidin-1-ylsulfonyl)phenyl)acetic acid 、 (S)-N-methyl-1-phenyl-2-(pyrrolidin-1-yl)ethanamine 在 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 N,N-二异丙基乙胺 作用下， 生成 2-(4,5-dimethoxy-2-pyrrolidin-1-ylsulfonylphenyl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
  参考文献：
  名称：

  Use of receptor chimeras to identify small molecules with high affinity for the dynorphin A binding domain of the κ opioid receptor

  摘要：

  A series of 2-substituted sulfamoyl arylacetamides of general structure 2 were prepared as potent kappa opioid receptor agonists and the affinities of these compounds for opioid and chimeric receptors were compared with those of dynorphin A. Compounds 2e and 2i were identified as non-peptide small molecules that bound to chimeras 3 and 4 with high affinities similar to dynorphin A, resulting in K(i) values of 1.5 and 1.2 nM and 1.3 and 2.2 nM, respectively. (C) 2007 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2007.11.116

文献信息

• Use of receptor chimeras to identify small molecules with high affinity for the dynorphin A binding domain of the κ opioid receptor
  作者：Virendra Kumar、Deqi Guo、Michael Marella、Joel A. Cassel、Robert N. DeHaven、Jeffrey D. Daubert、Erik Mansson

  DOI：10.1016/j.bmcl.2007.11.116

  日期：2008.6

  A series of 2-substituted sulfamoyl arylacetamides of general structure 2 were prepared as potent kappa opioid receptor agonists and the affinities of these compounds for opioid and chimeric receptors were compared with those of dynorphin A. Compounds 2e and 2i were identified as non-peptide small molecules that bound to chimeras 3 and 4 with high affinities similar to dynorphin A, resulting in K(i) values of 1.5 and 1.2 nM and 1.3 and 2.2 nM, respectively. (C) 2007 Published by Elsevier Ltd.