[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-isoquinolin-3-ylpiperidine-1-carboxylate | 1176198-30-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: [(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-isoquinolin-3-ylpiperidine-1-carboxylate
• CAS: 1176198-30-3
• 化学式: C₃₆H₄₄N₆O₃
• 分子量: 608.784
• InChiKey: XUQJHQJCHONDRE-MGBGTMOVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.5
• 重原子数：
  45
• 可旋转键数：
  7
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  94.7
• 氢给体数：
  1
• 氢受体数：
  6

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 [(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-isoquinolin-3-ylpiperidine-1-carboxylate
  参考文献：
  名称：

  Carbamates as potent calcitonin gene-related peptide antagonists with improved solution stability

  摘要：

  The calcitonin gene-related peptide (CGRP) receptor has been implicated in the pathogenesis of migraine. A class of urethanamide derivatives has been identified as potent inhibitors of the CGRP receptor. Compound 20 was found to be among the most potent (IC(50) = 17 pM). It was shown to retain excellent aqueous solubility (> 50 mg/mL, pH 7) while dramatically improving solution stability as compared to our previously disclosed development candidate, BMS-694153 (1). (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.04.150