3-(2-methyl-1-oxopropan-2-yl)benzonitrile | 935459-98-6

• 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: 3-(2-methyl-1-oxopropan-2-yl)benzonitrile
• 英文别名: 3-(2-Methyl-1-oxopropan-2-yl)benzonitrile
• CAS: 935459-98-6
• 化学式: C₁₁H₁₁NO
• 分子量: 173.214
• InChiKey: ZPNURJVKYAKTDP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  40.9
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  3-(2-methyl-1-oxopropan-2-yl)benzonitrile 在 二乙胺基三氟化硫 作用下， 以 二氯甲烷 为溶剂， 生成 3-(1,2-difluoro-2-methylpropyl)benzonitrile 、 3-(1,1-difluoro-2-methylpropan-2-yl)benzonitrile
  参考文献：
  名称：

  Design of an orally efficacious hydroxyethylamine (HEA) BACE-1 inhibitor in a preclinical animal model

  摘要：

  In this Letter, we describe our efforts to design HEA BACE-1 inhibitors that are highly permeable coupled with negligible levels of permeability-glycoprotein activity. These efforts culminate in producing 16 which lowers A beta by 28% and 32% in the cortex and CSF, respectively, in the preclinical wild type Hartley guinea pig animal model when dosed orally at 30 mpk BID for 2.5 days. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.08.102
• 作为产物：
  描述：

  3-(1-hydroxy-2-methylpropan-2-yl)benzonitrile 在 碳酸氢钠 、 戴斯-马丁氧化剂 作用下， 以 二氯甲烷 为溶剂， 以72%的产率得到3-(2-methyl-1-oxopropan-2-yl)benzonitrile
  参考文献：
  名称：

  Design of an orally efficacious hydroxyethylamine (HEA) BACE-1 inhibitor in a preclinical animal model

  摘要：

  In this Letter, we describe our efforts to design HEA BACE-1 inhibitors that are highly permeable coupled with negligible levels of permeability-glycoprotein activity. These efforts culminate in producing 16 which lowers A beta by 28% and 32% in the cortex and CSF, respectively, in the preclinical wild type Hartley guinea pig animal model when dosed orally at 30 mpk BID for 2.5 days. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.08.102

文献信息

• Methods of treating amyloidosis using aryl-cyclopropyl derivative aspartyl protease inhibitors
  申请人：Hom Roy

  公开号：US20070149525A1

  公开（公告）日：2007-06-28

  The invention relates to novel compounds and methods of treating diseases, disorders, and conditions associated with amyloidosis. Amyloidosis refers to a collection of diseases, disorders, and conditions associated with abnormal deposition of A-beta protein.

  本发明涉及新型化合物和治疗与淀粉样变疾病、疾患和症状有关的方法。淀粉样变疾病指与A-beta蛋白异常沉积有关的一系列疾病、疾患和症状。
• WO2007/47306
  申请人：——

  公开号：——

  公开（公告）日：——
• METHODS OF TREATING AMYLOIDOSIS USING ARYL-CYCLOPROPYL DERIVATIVE ASPARTYL PROTEASE INHIBITORS
  申请人：Elan Pharmaceuticals Inc.

  公开号：EP1937638A1

  公开（公告）日：2008-07-02
• [EN] METHODS OF TREATING AMYLOIDOSIS USING ARYL-CYCLOPROPYL DERIVATIVE ASPARTYL PROTEASE INHIBITORS<br/>[FR] METHODES DE TRAITEMENT DE L'AMYLOSE AU MOYEN DE DERIVES ARYL-CYCLOPROPYLE INHIBITEURS D'ASPARTYL-PROTEASES
  申请人：ELAN PHARM INC

  公开号：WO2007047306A1

  公开（公告）日：2007-04-26

  [EN] The invention relates to novel compounds and methods of treating diseases, disorders, and conditions associated with amyloidosis. Amyloidosis refers to a collection of diseases, disorders, and conditions associated with abnormal deposition of A-beta protein.
  [FR] L'invention concerne de nouveaux composés et de nouvelles méthodes pour traiter des maladies, des troubles et des états associés à l'amylose. Le terme amylose regroupe un ensemble de maladies, troubles et états associés à un dépôt anormal de protéine A bêta.