({5-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazinyl](3-hydroxyphenyl)methyl]-1,3-dihydro-2H-isoindol-2-yl}methyl)benzoic acid | 875899-81-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异吲哚及其衍生物
• 英文名称: ({5-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazinyl](3-hydroxyphenyl)methyl]-1,3-dihydro-2H-isoindol-2-yl}methyl)benzoic acid
• 英文别名: 2-[[5-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-1,3-dihydroisoindol-2-yl]methyl]benzoic acid
• CAS: 875899-81-3
• 化学式: C₃₆H₃₉N₃O₃
• 分子量: 561.724
• InChiKey: DVNSBOKSVWETDR-AWYDNWMNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  42
• 可旋转键数：
  8
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  67.2
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  ({5-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazinyl](3-methoxyphenyl)methyl]-1,3-dihydro-2H-isoindol-2-yl}methyl)benzoic acid 在 三溴化硼 作用下， 以 二氯甲烷 为溶剂， 生成 ({5-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazinyl](3-hydroxyphenyl)methyl]-1,3-dihydro-2H-isoindol-2-yl}methyl)benzoic acid
  参考文献：
  名称：

  Highly potent and selective zwitterionic agonists of the δ-opioid receptor. Part 1

  摘要：

  A series of zwitterionic delta-opioid agonists, with targeted physicochemistry, as a strategy to limit potential for CNS exposure, were prepared. These agents were found to possess exquisite potency and selectivity over mu and K-opiate activity. Furthermore, analogue 3a was found to display restricted CNS exposure, as evidenced by its inactivity in a rodent hyperlocomotion assay of central opiate activity. Dog pharmacokinetic studies on 3a indicated encouraging oral bioavailability. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.10.102