6-tert-butyl 3-cyclopentyl 2-amino-4,5-dihydrothieno[2,3-c]pyridine-3,6(7H)-dicarboxylate | 1351512-25-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩并吡啶类
• 英文名称: 6-tert-butyl 3-cyclopentyl 2-amino-4,5-dihydrothieno[2,3-c]pyridine-3,6(7H)-dicarboxylate
• CAS: 1351512-25-8
• 化学式: C₁₈H₂₆N₂O₄S
• 分子量: 366.481
• InChiKey: UTTVUIJZNFMXOS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.72
• 重原子数：
  25.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  81.86
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  6-tert-butyl 3-cyclopentyl 2-amino-4,5-dihydrothieno[2,3-c]pyridine-3,6(7H)-dicarboxylate 在 2,4,6-三甲基吡啶 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 生成 cyclopentyl 2-(2-(thiophen-2-yl)acetamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate trifluoroacetic acid
  参考文献：
  名称：

  Thiophene inhibitors of PDE4: Crystal structures show a second binding mode at the catalytic domain of PDE4D2

  摘要：

  PDE4 inhibitors have been identified as therapeutic targets for a variety of conditions, particularly inflammatory diseases. We have serendipitously identified a novel class of phosphodiesterase 4 (PDE4) inhibitor during a study to discover antagonists of the parathyroid hormone receptor. X-ray crystallographic studies of PDE4D2 complexed to four potent inhibitors reveal the atomic details of how they inhibit the enzyme and a notable contrast to another recently reported thiophene-based inhibitor. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.09.109
• 作为产物：
  描述：

  环戊醇 在 吗啉 、 硫酸 、 sulfur 作用下， 以 乙醇 、 甲苯 为溶剂， 反应 3.0h， 生成 6-tert-butyl 3-cyclopentyl 2-amino-4,5-dihydrothieno[2,3-c]pyridine-3,6(7H)-dicarboxylate
  参考文献：
  名称：

  Thiophene inhibitors of PDE4: Crystal structures show a second binding mode at the catalytic domain of PDE4D2

  摘要：

  PDE4 inhibitors have been identified as therapeutic targets for a variety of conditions, particularly inflammatory diseases. We have serendipitously identified a novel class of phosphodiesterase 4 (PDE4) inhibitor during a study to discover antagonists of the parathyroid hormone receptor. X-ray crystallographic studies of PDE4D2 complexed to four potent inhibitors reveal the atomic details of how they inhibit the enzyme and a notable contrast to another recently reported thiophene-based inhibitor. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.09.109