(S)-5-(4-(butoxycarbonyl)piperazin-1-yl)-4-(4-(4-(diethylcarbamoyl)piperidin-1-yl)-6-phenylpicolinamido)-5-oxopentanoic acid | 1220168-61-5

• 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: (S)-5-(4-(butoxycarbonyl)piperazin-1-yl)-4-(4-(4-(diethylcarbamoyl)piperidin-1-yl)-6-phenylpicolinamido)-5-oxopentanoic acid
• 英文别名: (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[4-(diethylcarbamoyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
• CAS: 1220168-61-5
• 化学式: C₃₆H₅₀N₆O₇
• 分子量: 678.829
• InChiKey: WKKUATZLMVGXFP-LJAQVGFWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  49
• 可旋转键数：
  15
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  153
• 氢给体数：
  2
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成 (S)-5-(4-(butoxycarbonyl)piperazin-1-yl)-4-(4-(4-(diethylcarbamoyl)piperidin-1-yl)-6-phenylpicolinamido)-5-oxopentanoic acid
  参考文献：
  名称：

  Part II: Piperazinyl-glutamate-pyridines as potent orally bioavailable P2Y12 antagonists for inhibition of platelet aggregation

  摘要：

  Efforts to re. ne the SAR of the piperazinyl-glutamate-pyridines for more potent analogs with improved pharmacokinetic profiles are described. Exploring substituted piperidines and other ring systems at the 4-pyridyl position led to compounds with improved potency and pharmacokinetic properties over candidate I. In particular, compounds 4t and 5t were discovered with a 10-fold improvement over potency and improved pharmacokinetic profiles in both the rat and dog. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.12.110