3-[(4-Tert-butylphenyl)methyl]-5-propan-2-ylimidazolidine-2,4-dione | 1045819-83-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑烷类
• 英文名称: 3-[(4-Tert-butylphenyl)methyl]-5-propan-2-ylimidazolidine-2,4-dione
• CAS: 1045819-83-7
• 化学式: C₁₇H₂₄N₂O₂
• 分子量: 288.39
• InChiKey: CTDZHQXPMZUNNH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  21
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  49.4
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  4-叔丁基苄溴 、 5-异丙基海因 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 、 mineral oil 为溶剂， 反应 18.0h， 以65%的产率得到3-[(4-Tert-butylphenyl)methyl]-5-propan-2-ylimidazolidine-2,4-dione
  参考文献：
  名称：

  De Novo Fragment Design: A Medicinal Chemistry Approach to Fragment-Based Lead Generation

  摘要：

  The use of fragments with low binding affinity for their targets as starting points has received much attention recently. Screening of fragment libraries has been the most common method to find attractive starting points. Herein, we describe a unique, alternative approach to generating fragment leads. A binding model was developed and a set of guidelines were then selected to use this model to design fragments, enabling our discovery of a novel fragment with high LE.

  DOI：

  10.1021/jm4002605

文献信息

• De Novo Fragment Design: A Medicinal Chemistry Approach to Fragment-Based Lead Generation
  作者：Francisco X. Talamas、Gloria Ao-Ieong、Ken A. Brameld、Elbert Chin、Javier de Vicente、James P. Dunn、Manjiri Ghate、Anthony M. Giannetti、Seth F. Harris、Sharada S. Labadie、Vincent Leveque、Jim Li、Alfred S-T. Lui、Kristen L. McCaleb、Isabel Nájera、Ryan C. Schoenfeld、Beihan Wang、April Wong

  DOI：10.1021/jm4002605

  日期：2013.4.11

  The use of fragments with low binding affinity for their targets as starting points has received much attention recently. Screening of fragment libraries has been the most common method to find attractive starting points. Herein, we describe a unique, alternative approach to generating fragment leads. A binding model was developed and a set of guidelines were then selected to use this model to design fragments, enabling our discovery of a novel fragment with high LE.