{[Methyl-(1-phenyl-2-pyrrolidin-1-yl-ethyl)-carbamoyl]-methyl}-carbamic acid benzyl ester | 849517-42-6

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: {[Methyl-(1-phenyl-2-pyrrolidin-1-yl-ethyl)-carbamoyl]-methyl}-carbamic acid benzyl ester
• 英文别名: benzyl N-[2-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]carbamate
• CAS: 849517-42-6
• 化学式: C₂₃H₂₉N₃O₃
• 分子量: 395.502
• InChiKey: WYVUIGGBLROEHN-OAQYLSRUSA-N

物化性质

• 沸点：
  582.3±50.0 °C(Predicted)
• 密度：
  1.167±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  29
• 可旋转键数：
  9
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  61.9
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  {[Methyl-(1-phenyl-2-pyrrolidin-1-yl-ethyl)-carbamoyl]-methyl}-carbamic acid benzyl ester 在 palladium on activated charcoal 氢气 作用下， 生成 2-Amino-N-methyl-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide
  参考文献：
  名称：

  Amino acid conjugates as κ opioid receptor agonists

  摘要：

  A novel series of kappa (kappa) opioid receptor agonists were synthesized by incorporating the key structural features of known kappa opioid agonists while replacing the aryl acetamide portion with substituted amino acid conjugates. Compounds 3j (K-i = 6.7 nM), 3k (K-i = 3.6 nM), 31 (K-i = 4.6 nM), 3m (K-i = 0.83 nM) and 3o (K-i = 2 nM) possessed potent affinities for the kappa opioid receptor in vitro with reasonable selectivity over other opioid receptors. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.01.038
• 作为产物：
  描述：

  (S)-N-methyl-1-phenyl-2-(pyrrolidin-1-yl)ethanamine 、 N-苄氧羰基甘氨酸 在 1-羟基苯并三唑 、 N,N'-二环己基碳二亚胺 作用下， 生成 {[Methyl-(1-phenyl-2-pyrrolidin-1-yl-ethyl)-carbamoyl]-methyl}-carbamic acid benzyl ester
  参考文献：
  名称：

  Amino acid conjugates as κ opioid receptor agonists

  摘要：

  A novel series of kappa (kappa) opioid receptor agonists were synthesized by incorporating the key structural features of known kappa opioid agonists while replacing the aryl acetamide portion with substituted amino acid conjugates. Compounds 3j (K-i = 6.7 nM), 3k (K-i = 3.6 nM), 31 (K-i = 4.6 nM), 3m (K-i = 0.83 nM) and 3o (K-i = 2 nM) possessed potent affinities for the kappa opioid receptor in vitro with reasonable selectivity over other opioid receptors. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.01.038

文献信息

• Amino acid conjugates as κ opioid receptor agonists
  作者：Virendra Kumar、Deqi Guo、Jeffrey D. Daubert、Joel A. Cassel、Robert N. DeHaven、Erik Mansson、Diane L. DeHaven-Hudkins、Alan L. Maycock

  DOI：10.1016/j.bmcl.2005.01.038

  日期：2005.3

  A novel series of kappa (kappa) opioid receptor agonists were synthesized by incorporating the key structural features of known kappa opioid agonists while replacing the aryl acetamide portion with substituted amino acid conjugates. Compounds 3j (K-i = 6.7 nM), 3k (K-i = 3.6 nM), 31 (K-i = 4.6 nM), 3m (K-i = 0.83 nM) and 3o (K-i = 2 nM) possessed potent affinities for the kappa opioid receptor in vitro with reasonable selectivity over other opioid receptors. (c) 2005 Elsevier Ltd. All rights reserved.