N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(3-neopentylphenyl)cyclopropylamino)butan-2-yl)acetamide | 1255527-05-9

• 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: N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(3-neopentylphenyl)cyclopropylamino)butan-2-yl)acetamide
• 英文别名: N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[3-(2,2-dimethylpropyl)phenyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide
• CAS: 1255527-05-9
• 化学式: C₂₆H₃₄F₂N₂O₂
• 分子量: 444.565
• InChiKey: HQKMGBJLQVCDTB-BJKOFHAPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  32
• 可旋转键数：
  10
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  61.4
• 氢给体数：
  3
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  、 N-甲氧基二乙酰胺 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 18.0h， 生成 N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(3-neopentylphenyl)cyclopropylamino)butan-2-yl)acetamide
  参考文献：
  名称：

  Design and synthesis of hydroxyethylamine (HEA) BACE-1 inhibitors: Structure–activity relationship of the aryl region

  摘要：

  The structure-activity relationship of the prime region of hydroxyethylamine BACE inhibitors is described. Variation in the aryl linker region with 5- and 6-membered heterocycles provided compounds such as 33 with improved permeability and reduced P-gp liability compared to benzyl amine analog 1. (c) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.08.070

文献信息

• Design and synthesis of hydroxyethylamine (HEA) BACE-1 inhibitors: Structure–activity relationship of the aryl region
  作者：Gary D. Probst、Simeon Bowers、Jennifer M. Sealy、Brian Stupi、Darren Dressen、Barbara M. Jagodzinska、Jose Aquino、Andrea Gailunas、Anh P. Truong、Luke Tso、Ying-Zi Xu、Roy K. Hom、Varghese John、Jay S. Tung、Michael A. Pleiss、John A. Tucker、Andrei W. Konradi、Hing L. Sham、Jacek Jagodzinski、Gergely Toth、Eric Brecht、Nanhua Yao、Hu Pan、May Lin、Dean R. Artis、Lany Ruslim、Michael P. Bova、Sukanto Sinha、Ted A. Yednock、Shawn Gauby、Wes Zmolek、Kevin P. Quinn、John-Michael Sauer

  DOI：10.1016/j.bmcl.2010.08.070

  日期：2010.10

  The structure-activity relationship of the prime region of hydroxyethylamine BACE inhibitors is described. Variation in the aryl linker region with 5- and 6-membered heterocycles provided compounds such as 33 with improved permeability and reduced P-gp liability compared to benzyl amine analog 1. (c) 2010 Elsevier Ltd. All rights reserved.