1-(3-Tert-butylphenyl)cyclopentan-1-amine | 1207846-44-3

• 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: 1-(3-Tert-butylphenyl)cyclopentan-1-amine
• CAS: 1207846-44-3
• 化学式: C₁₅H₂₃N
• 分子量: 217.354
• InChiKey: MPPFKNLZMQUSTC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.71
• 重原子数：
  16.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  26.02
• 氢给体数：
  1.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  1-(3-Tert-butylphenyl)cyclopentan-1-amine 在 sodium hydroxide 作用下， 以 乙醇 为溶剂， 生成
  参考文献：
  名称：

  Macrocyclic BACE-1 inhibitors acutely reduce Aβ in brain after po application

  摘要：

  A series of macrocyclic peptidic BACE-1 inhibitors was designed. While potency on BACE-1 was rather high, the first set of compounds showed poor brain permeation and high efflux in the MDRI-MDCK assay. The replacement of the secondary benzylamino group with a phenylcyclopropylamino group maintained potency on BACE-1, while P-glycoprotein-mediated efflux was significantly reduced and brain permeation improved. Several compounds from this series demonstrated acute reduction of Ab in human APP-wildtype transgenic (APP51/16) mice after oral administration. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.11.092
• 作为产物：
  描述：

  生成 1-(3-Tert-butylphenyl)cyclopentan-1-amine
  参考文献：
  名称：

  Design and synthesis of cell potent BACE-1 inhibitors: Structure–activity relationship of P1′ substituents

  摘要：

  Using structure-guided design, hydroxyethylamine BACE-1 inhibitors were optimized to nanomolar A beta cellular inhibition with selectivity against cathepsin-D. X-ray crystallography illuminated the S1' residues critical to this effort, which culminated in compounds 56 and 57 that exhibited potency and selectivity but poor permeability and high P-gp efflux. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.09.061