(R)-2-((3,4-dichlorophenyl)(methyl)amino)-N-methyl-N-(1-phenyl-2-(pyrrolidin-1-yl)ethyl)acetamide | 1044235-99-5

• 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: (R)-2-((3,4-dichlorophenyl)(methyl)amino)-N-methyl-N-(1-phenyl-2-(pyrrolidin-1-yl)ethyl)acetamide
• 英文别名: 2-(3,4-dichloro-N-methylanilino)-N-methyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
• CAS: 1044235-99-5
• 化学式: C₂₂H₂₇Cl₂N₃O
• 分子量: 420.382
• InChiKey: ZAFTWOVROZMXTK-NRFANRHFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  28
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  26.8
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  2-(3,4-dichloro-N-methylanilino)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide 生成 (R)-2-((3,4-dichlorophenyl)(methyl)amino)-N-methyl-N-(1-phenyl-2-(pyrrolidin-1-yl)ethyl)acetamide 、 (S)-2-((3,4-dichlorophenyl)(methyl)amino)-N-methyl-N-(1-phenyl-2-(pyrrolidin-1-yl)ethyl)acetamide
  参考文献：
  名称：

  Potent and selective small-molecule human urotensin-II antagonists with improved pharmacokinetic profiles

  摘要：

  Lead compound 1 was successfully redesigned to provide compounds with improved pharmacokinetic profiles for this series of human urotensin-II antagonists. Replacement of the 2-pyrrolidinylmethyl-3-phenyl-piperidine core of 1 with a substituted N-methyl-2-(1-pyrrolidinyl) ethanamine core as in compound 7 resulted in compounds with improved oral bioavailability in rats. The relationship between stereochemistry and selectivity for hUT over the kappa-opioid receptor was also explored. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.05.058