2-chloro-4-{[(2-fluorophenyl)methyl][(3S)-1-methyl-5-oxo-3-pyrrolidinyl]amino}benzonitrile | 1006034-41-8

• 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-chloro-4-{[(2-fluorophenyl)methyl][(3S)-1-methyl-5-oxo-3-pyrrolidinyl]amino}benzonitrile
• 英文别名: (S)-2-chloro-4-((2-fluorobenzyl)(1-methyl-5-oxopyrrolidin-3-yl)amino)benzonitrile；2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]benzonitrile
• CAS: 1006034-41-8
• 化学式: C₁₉H₁₇ClFN₃O
• 分子量: 357.815
• InChiKey: XAYOEIVNFJSYCT-INIZCTEOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  25
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  47.3
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2-chloro-4-{[(3S)-1-methyl-5-oxo-3-pyrrolidinyl]amino}benzonitrile 、 alkaline earth salt of/the/ methylsulfuric acid 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 、 mineral oil 为溶剂， 生成 2-chloro-4-{[(2-fluorophenyl)methyl][(3S)-1-methyl-5-oxo-3-pyrrolidinyl]amino}benzonitrile
  参考文献：
  名称：

  Discovery of orally active, pyrrolidinone-based progesterone receptor partial agonists

  摘要：

  We have designed and synthesized a novel series of pyrrolidinones as progesterone receptor partial agonists. Compounds from this series had improved AR selectivity, rat pharmacokinetic properties, and in vivo potency compared to the lead compound. In addition, these compounds had improved selectivity against hERG channel inhibition. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.06.081

文献信息

• PYRROLIDINONE ANILINES AS PROGESTERONE RECEPTOR MODULATORS
  申请人：WASHBURN David G.

  公开号：US20080039517A1

  公开（公告）日：2008-02-14

  The present invention relates to a compound represented by the following formula: or a pharmaceutically acceptable salt thereof, or a solvate thereof, or a combination thereof, wherein R 1 , R 2 , and X are as defined herein. Compounds of the present invention are useful as progesterone receptor modulators.

  本发明涉及以下公式所代表的化合物：或其药用可接受盐，或其溶剂化合物，或其组合物，其中R1、R2和X如本文所定义。本发明的化合物可用作孕激素受体调节剂。
• US7816395B2
  申请人：——

  公开号：US7816395B2

  公开（公告）日：2010-10-19
• Discovery of orally active, pyrrolidinone-based progesterone receptor partial agonists
  作者：David G. Washburn、Tram H. Hoang、James S. Frazee、Latisha Johnson、Marlys Hammond、Sharada Manns、Kevin P. Madauss、Shawn P. Williams、Chaya Duraiswami、Thuy B. Tran、Eugene L. Stewart、Eugene T. Grygielko、Lindsay E. Glace、Walter Trizna、Rakesh Nagilla、Jeffrey D. Bray、Scott K. Thompson

  DOI：10.1016/j.bmcl.2009.06.081

  日期：2009.8

  We have designed and synthesized a novel series of pyrrolidinones as progesterone receptor partial agonists. Compounds from this series had improved AR selectivity, rat pharmacokinetic properties, and in vivo potency compared to the lead compound. In addition, these compounds had improved selectivity against hERG channel inhibition. (C) 2009 Elsevier Ltd. All rights reserved.