[1-(二苄基氨基)环丙基]乙酸甲酯 | 133616-15-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: [1-(二苄基氨基)环丙基]乙酸甲酯
• 英文名称: methyl 2-<1-(dibenzylamino)cyclopropyl>acetate
• 英文别名: [1-(dibenzylamino)cyclopropyl]acetic acid methyl ester；methyl 2-(1-(dibenzylamino)cyclopropyl)acetate；Methyl 2-[1-(dibenzylamino)cyclopropyl]acetate
• CAS: 133616-15-6
• 化学式: C₂₀H₂₃NO₂
• 分子量: 309.408
• InChiKey: SKYQIIWEXGGGOA-UHFFFAOYSA-N

物化性质

• 沸点：
  403.0±20.0 °C(Predicted)
• 密度：
  1.13±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  23
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  29.5
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  [1-(二苄基氨基)环丙基]乙酸甲酯 在 palladium on activated charcoal sodium hydroxide 、 氢气 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 9.0h， 生成 2-<1-cyclopropyl>acetic acid
  参考文献：
  名称：

  Wessjohann, Ludger; Krass, Norbert; Yu, Dahai, Chemische Berichte, 1992, vol. 125, # 4, p. 867 - 882

  摘要：

  DOI：
• 作为产物：
  描述：

  2-氯-2-环丙基亚甲基乙酸甲酯 在 水 、 铜 、 锌 作用下， 以 四氢呋喃 为溶剂， 反应 46.0h， 生成 [1-(二苄基氨基)环丙基]乙酸甲酯
  参考文献：
  名称：

  Wessjohann, Ludger; Krass, Norbert; Yu, Dahai, Chemische Berichte, 1992, vol. 125, # 4, p. 867 - 882

  摘要：

  DOI：

文献信息

• [EN] MK2 INHIBITORS AND USES THEREOF<br/>[FR] INHIBITEURS MK2 ET UTILISATIONS ASSOCIÉES
  申请人：CELGENE AVILOMICS RES INC

  公开号：WO2014149164A1

  公开（公告）日：2014-09-25

  The present invention provides compounds, compositions thereof, and methods of using the same.

  本发明提供了化合物、其组合物以及使用方法。
• MK2 INHIBITORS AND USES THEREOF
  申请人：CELGENE AVILOMICS RESEARCH, INC.

  公开号：US20150376208A1

  公开（公告）日：2015-12-31

  The present invention provides compounds, compositions thereof, and methods of using the same.

  本发明提供化合物，其组成物和使用方法。
• MK2 inhibitors and uses thereof
  申请人：Celgene CAR LLC

  公开号：US10138256B2

  公开（公告）日：2018-11-27

  The present invention provides compounds, compositions thereof, and methods of using the same.

  本发明提供了化合物、其组合物以及使用方法。
• β-Amino acid substitutions and structure-based CoMFA modeling of hepatitis C virus NS3 protease inhibitors
  作者：Johanna Nurbo、Shane D. Peterson、Göran Dahl、U. Helena Danielson、Anders Karlén、Anja Sandström

  DOI：10.1016/j.bmc.2008.04.005

  日期：2008.5

  In an effort to develop a new type of HCV NS3 peptidomimetic inhibitor, a series of tripeptide inhibitors incorporating a mix of alpha- and beta-amino acids has been synthesized. To understand the structural implications of beta-amino acid substitution, the P-1, P-2, and P-3 positions of a potent tripeptide scaffold were scanned and combined with carboxylic acid and acyl sulfonamide C-terminal groups. Inhibition was evaluated and revealed that the structural changes resulted in a loss in potency compared with the a- peptide analogues. However, several compounds exhibited mu M potency. Inhibition data were compared with modeled ligand-protein binding poses to understand how changes in ligand structure affected inhibition potency. The P-3 position seemed to be the least sensitive position for beta-amino acid substitution. Moreover, the importance of a proper oxyanion hole interaction for good potency was suggested by both inhibition data and molecular modeling. To gain further insight into the structural requirements for potent inhibitors, a three-dimensional quantitative structure-activity relationship (3D- QSAR) model has been constructed using comparative molecular field analysis (CoMFA). The most predictive CoMFA model has q(2) = 0.48 and r(pred)(2) = 0.68. (C) 2008 Elsevier Ltd. All rights reserved.
• Wessjohann, Ludger; Krass, Norbert; Yu, Dahai, Chemische Berichte, 1992, vol. 125, # 4, p. 867 - 882
  作者：Wessjohann, Ludger、Krass, Norbert、Yu, Dahai、Meijere, Armin de

  DOI：——

  日期：——