ethyl 2-[(1R)-1-(tert-butoxycarbonylamino)propyl]thiazole 4-carboxylate | 1312769-94-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: ethyl 2-[(1R)-1-(tert-butoxycarbonylamino)propyl]thiazole 4-carboxylate
• 英文别名: ethyl 2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylate
• CAS: 1312769-94-0
• 化学式: C₁₄H₂₂N₂O₄S
• 分子量: 314.406
• InChiKey: LSENMDYBKCLINQ-SECBINFHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  21
• 可旋转键数：
  8
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.64
• 拓扑面积：
  106
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  ethyl 2-[(1R)-1-(tert-butoxycarbonylamino)propyl]thiazole 4-carboxylate 在 4-二甲氨基吡啶 、 水 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 sodium hydroxide 作用下， 以 乙醇 、 二氯甲烷 为溶剂， 反应 5.0h， 生成
  参考文献：
  名称：

  Discovery of novel series of 6-benzyl substituted 4-aminocarbonyl-1,4-diazepane-2,5-diones as human chymase inhibitors using structure-based drug design

  摘要：

  A novel series of 6-benzyl substituted 4-aminocarbonyl-1,4-diazepane-2,5-diones were explored as human chymase inhibitors using structure-based drug design according to the X-ray cocrystal structure of chymase and compound 1. The optimization focused on the prime site led to the attainment of compounds that showed potent inhibitory activity, and among them, 18R shows a novel interaction mode. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2013.04.079
• 作为产物：
  描述：

  在 吡啶 、 三氟乙酸酐 作用下， 以 乙二醇二甲醚 为溶剂， 反应 1.0h， 以4.25 g的产率得到ethyl 2-[(1R)-1-(tert-butoxycarbonylamino)propyl]thiazole 4-carboxylate
  参考文献：
  名称：

  Discovery of novel series of 6-benzyl substituted 4-aminocarbonyl-1,4-diazepane-2,5-diones as human chymase inhibitors using structure-based drug design

  摘要：

  A novel series of 6-benzyl substituted 4-aminocarbonyl-1,4-diazepane-2,5-diones were explored as human chymase inhibitors using structure-based drug design according to the X-ray cocrystal structure of chymase and compound 1. The optimization focused on the prime site led to the attainment of compounds that showed potent inhibitory activity, and among them, 18R shows a novel interaction mode. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2013.04.079

文献信息

• SEVEN-MEMBERED RING COMPOUND AND PHARMACEUTICAL USE THEREFOR
  申请人：Muto Tsuyoshi

  公开号：US20120259111A1

  公开（公告）日：2012-10-11

  A compound having a 7-membered nitrogen-containing ring skeleton represented by the formula (I), which is useful for the prevention or treatment of diseases, in which chymase is involved and a pharmaceutical containing the same for the prevention or treatment of a disease, in which chymase is involved.

  一种具有由式(I)表示的含氮七元环骨架的化合物，对涉及chymase的疾病的预防或治疗有用，以及含有该化合物的药物，用于预防或治疗涉及chymase的疾病。
• US8846660B2
  申请人：——

  公开号：US8846660B2

  公开（公告）日：2014-09-30