[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone | 871080-06-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: [5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
• CAS: 871080-06-7
• 化学式: C₂₁H₂₁F₃N₄O₃
• 分子量: 434.418
• InChiKey: YNURLWANSFSULI-NSHDSACASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  31
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  94.5
• 氢给体数：
  1
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylic acid 在 盐酸 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 1,4-二氧六环 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 [5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
  参考文献：
  名称：

  Discovery of oral and inhaled PDE4 inhibitors

  摘要：

  The optimization of oxazole-based PDE4 inhibitor 1 has led to the identification of both oral (compound 16) and inhaled (compound 34) PDE4 inhibitors. Selectivity against PDE10/PDE11, off target screening, and in vivo activity in the rat are discussed. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.08.056

文献信息

• US7511062B2
  申请人：——

  公开号：US7511062B2

  公开（公告）日：2009-03-31
• Discovery of oral and inhaled PDE4 inhibitors
  作者：Pauline C. Ting、Joe F. Lee、Rongze Kuang、Jianhua Cao、Danlin Gu、Ying Huang、Zhidan Liu、Robert G. Aslanian、Kung-I. Feng、Daniel Prelusky、James Lamca、Aileen House、Jonathan E. Phillips、Peng Wang、Ping Wu、Daniel Lundell、Richard W. Chapman、Chander S. Celly

  DOI：10.1016/j.bmcl.2013.08.056

  日期：2013.10

  The optimization of oxazole-based PDE4 inhibitor 1 has led to the identification of both oral (compound 16) and inhaled (compound 34) PDE4 inhibitors. Selectivity against PDE10/PDE11, off target screening, and in vivo activity in the rat are discussed. (C) 2013 Elsevier Ltd. All rights reserved.