N-[(Tetrahydro-3-oxo-1,1-diphenyl-3H-oxazolo[3,4-a]pyrazin-7(1H)-yl)carbonyl]glycine | 847554-42-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: N-[(Tetrahydro-3-oxo-1,1-diphenyl-3H-oxazolo[3,4-a]pyrazin-7(1H)-yl)carbonyl]glycine
• 英文别名: 2-[(3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carbonyl)amino]acetic acid
• CAS: 847554-42-1
• 化学式: C₂₁H₂₁N₃O₅
• 分子量: 395.415
• InChiKey: SNVLZTHDLTZNON-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  29
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  99.2
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  N-[(Tetrahydro-3-oxo-1,1-diphenyl-3H-oxazolo[3,4-a]pyrazin-7(1H)-yl)carbonyl]glycine 在 草酰氯 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 反应 1.0h， 生成 [(3-oxo-1,1-diphenyl-tetrahydro-oxazolo[3,4-a]pyrazine-7-carbonyl)-amino]-acetyl chloride
  参考文献：
  名称：

  EP1661898

  摘要：

  公开号：
• 作为产物：
  描述：

  ethyl N-[(tetrahydro-3-oxo-1,1-diphenyl-3H-oxazolo[3,4-a]pyrazin-7(1H)-yl)carbonyl]glycine 在 sodium hydroxide 、 乙醇 、 水 、 盐酸 作用下， 以 四氢呋喃 、 乙醚 为溶剂， 反应 3.0h， 以84%的产率得到N-[(Tetrahydro-3-oxo-1,1-diphenyl-3H-oxazolo[3,4-a]pyrazin-7(1H)-yl)carbonyl]glycine
  参考文献：
  名称：

  EP1661898

  摘要：

  公开号：

文献信息

• Bicyclic piperazine compound and use thereof
  申请人：Fukatsu Kohji

  公开号：US20070072865A1

  公开（公告）日：2007-03-29

  The present invention provides a compound represented by the formula: wherein R 1 is an acyl group, R 2 is a hydrocarbon group which may be substituted or the like, R 3 is a hydrocarbon group which may be substituted or the like, R 4 is a hydrocarbon group which may be substituted or the like, n is from 0 to 4, and X is an oxygen atom, a sulfur atom or the like, or a salt thereof. The invention also provides a compound which has a TGR23 antagonist activity and thus is useful for prevention and treatment of cancer.

  本发明提供一种化合物，其化学式为：其中，R1是酰基，R2是烃基，可以被取代或类似物，R3是烃基，可以被取代或类似物，R4是烃基，可以被取代或类似物，n为0至4，X为氧原子、硫原子或类似物或其盐。本发明还提供一种具有TGR23拮抗活性的化合物，因此可用于预防和治疗癌症。
• Bicyclic piperazine compound having TGR23 antagonistic activity
  申请人：Takeda Pharmaceutical Company Limited

  公开号：US07795267B2

  公开（公告）日：2010-09-14

  The present invention provides a compound represented by the formula: wherein R1 is —(C═O)—NR7R8 or —(C═O)—OR6, R2 is a hydrocarbon group which may be substituted or the like, R3 is a hydrocarbon group which may be substituted or the like, R4 is a hydrocarbon group which may be substituted or the like, n is from 0 to 4, and X is an oxygen atom, or a salt thereof. The invention also provides a compound which has a TGR23 antagonist activity and thus is useful for prevention and treatment of cancer.

  本发明提供了一种化合物，其表示为以下公式：其中R1为—（C═O）—NR7R8或—（C═O）—OR6，R2为可取代或类似的烃基，R3为可取代或类似的烃基，R4为可取代或类似的烃基，n为0至4，X为氧原子或其盐。本发明还提供了一种具有TGR23拮抗活性的化合物，因此可用于预防和治疗癌症。
• BICYCLIC PIPERAZINE COMPOUND AND USE THEREOF
  申请人：Takeda Pharmaceutical Company Limited

  公开号：EP1661898A1

  公开（公告）日：2006-05-31

  The present invention provides a compound represented by the formula: wherein R1 is an acyl group, R2 is a hydrocarbon group which may be substituted or the like, R3 is a hydrocarbon group which may be substituted or the like, R4 is a hydrocarbon group which may be substituted or the like, n is from 0 to 4, and X is an oxygen atom, a sulfur atom or the like, or a salt thereof. The invention also provides a compound which has a TGR23 antagonist activity and thus is useful for prevention and treatment of cancer.

  本发明提供了一种由式表示的化合物： 其中 R1 是酰基，R2 是可被取代的烃基或类似物，R3 是可被取代的烃基或类似物，R4 是可被取代的烃基或类似物，n 是 0 至 4，X 是氧原子、硫原子或类似物，或其盐。本发明还提供了一种化合物，它具有 TGR23 拮抗剂活性，因此可用于预防和治疗癌症。
• Identifying structural features on 1,1-diphenyl-hexahydro-oxazolo[3,4-a]pyrazin-3-ones critical for Neuropeptide S antagonist activity
  作者：Yanan Zhang、Brian P. Gilmour、Hernán A. Navarro、Scott P. Runyon

  DOI：10.1016/j.bmcl.2008.05.098

  日期：2008.7

  A series of 7-substituted 1,1-diphenyl-hexahydro-oxazolo[3,4-a]pyrazin-3-ones were synthesized and tested for Neuropeptide S (NPS) antagonist activity. A concise synthetic route was developed, which features a DMAP catalyzed carbamate formation. 4-Fluorobenzyl urea (1c) and benzyl urea (1d) were identified as the most potent antagonists among the compounds examined. Structure-activity relationships (SARs) demonstrate that a 7-position urea functionality is required for potent antagonist activity and alkylation of the urea nitrogen (1e) or replacement with carbon or oxygen (5a) results in reduced potency. In addition, compounds with alpha-methyl substitution (1b) or elongated alkyl chains (1h and 1j) had reduced potency, indicating a limited tolerance for 7-position substituents. (c) 2008 Elsevier Ltd. All rights reserved.
• US7795267B2
  申请人：——

  公开号：US7795267B2

  公开（公告）日：2010-09-14