(Z)-3-amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]-pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)but-2-en-1-one

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三唑并吡嗪类
• 英文名称: (Z)-3-amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]-pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)but-2-en-1-one
• 英文别名: (E)-3-Amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)but-2-en-1-one；(E)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one
• 化学式: C₁₆H₁₃F₆N₅O
• 分子量: 405.303
• InChiKey: RLSFDUAUKXKPCZ-WEVVVXLNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  28
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  77
• 氢给体数：
  1
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  (Z)-3-amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]-pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)but-2-en-1-one 在 氢气 作用下， 以 甲醇 为溶剂， 25.0~55.0 ℃ 、500.01 kPa 条件下， 生成 西他列汀
  参考文献：
  名称：

  SOLID STATE FORMS OF SITAGLIPTIN SALTS

  摘要：

  本发明提供了西格列汀盐的晶体形式、制备西格列汀盐晶体形式的工艺以及西格列汀盐的制药组合物。

  公开号：

  US20110245498A1

文献信息

• [EN] NOVEL PROCESS FOR THE PREPARATION OF DIPEPTIDYL PEPTIDASE-4 (DPP-4) ENZYME INHIBITOR<br/>[FR] NOUVEAU PROCÉDÉ POUR LA PRÉPARATION D'INHIBITEUR DE L'ENZYME DIPEPTIDYL PEPTIDASE-4 (DPP-4)
  申请人：LEE PHARMA LTD

  公开号：WO2016110750A1

  公开（公告）日：2016-07-14

  The present invention relates to a novel and improved process for the preparation of Sitagliptin of Formula (I) and its pharmaceutically acceptable salts. The present invention also relates to novel intermediates and process for the preparation of intermediates used in the preparation of Sitagliptin.

  本发明涉及一种用于制备化学式（I）的西他列汀及其药用可接受盐的新型改进工艺。本发明还涉及用于制备西他列汀中所用的新型中间体和制备中间体的工艺。
• Phosphoric acid salt of a dipeptidyl peptidase-IV inhibitor
  申请人：Cypes Howard Stephen

  公开号：US20050032804A1

  公开（公告）日：2005-02-10

  The dihydrogenphosphate salt of 4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro [1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine is a potent inhibitor of dipeptidyl peptidase-IV and is useful for the prevention and/or treatment of non-insulin dependent diabetes mellitus, also referred to as type 2 diabetes. The invention also relates to a crystalline monohydrate of the dihydrogenphosphate salt as well as a process for its preparation, pharmaceutical compositions containing this novel form and methods of use for the treatment of diabetes, obesity, and high blood pressure.

  4-氧代-4- [3- (三氟甲基)-5,6-二氢[1,2,4]三唑[4,3-a]吡嗪-7（8H）-基] -1-（2,4,5-三氟苯基）丁二胺的二氢磷酸盐是一种有效的二肽基肽酶-IV抑制剂，可用于预防和/或治疗非胰岛素依赖性糖尿病，也称为2型糖尿病。该发明还涉及该二氢磷酸盐的结晶一水合物以及其制备方法，包含这种新型物质的制药组合物以及用于治疗糖尿病、肥胖症和高血压的使用方法。
• Process For The Preparation Of Enantiomerically Enriched Beta Amino Acid Derivatives
  申请人：Xiao Yi

  公开号：US20080058522A1

  公开（公告）日：2008-03-06

  The present invention relates to a process for the efficient preparation of enantiomerically enriched beta amino acid derivatives wherein the amino group is unprotected. The product chiral beta amino acid derivatives are useful in the asymmetric synthesis of biologically active molecules. The process comprises an enantioselective hydrogenation of an amine-unprotected prochiral beta-amino acrylic acid or derivative thereof in the presence of a rhodium metal precursor complexed with a chiral mono- or bisphosphine ligand.

  本发明涉及一种高效制备非保护氨基的对映富集的β-氨基酸衍生物的方法。该产物手性的β-氨基酸衍生物在生物活性分子的不对称合成中有用。该方法包括在手性单或双膦配体络合的铑金属前体存在下，对未保护氨基的丙烯酸β-氨基酸或其衍生物进行对映选择性的氢化。
• Amorphous Form of a Phosphoric Acid Salt of a Dipeptidyl Peptidase-IV Inhibitor
  申请人：Ferlita R. Russell

  公开号：US20070281941A1

  公开（公告）日：2007-12-06

  The present invention relates to a novel amorphous form of the dihydrogenphosphate salt of (2R)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine as well as a process for its preparation, pharmaceutical compositions containing this novel form, and methods of use of the novel form and pharmaceutical compositions for the treatment of diabetes, obesity, and high blood pressure.

  本发明涉及一种新的非晶态形式的(2R)-4-氧基-4-[3-(三氟甲基)-5,6-二氢[1,2,4]三唑[4,3-a]吡嗪-7(8H)-基]-1-(2,4,5-三氟苯基)丁-2-胺的二氢氢氧化物盐，以及其制备方法、含有该新形式的制药组合物，以及将该新形式和制药组合物用于治疗糖尿病、肥胖症和高血压的方法。
• CRYSTALLINE FORMS OF SITAGLIPTIN PHOSPHATE
  申请人：Perlman Nurit

  公开号：US20100041885A1

  公开（公告）日：2010-02-18

  A Sitagliptin phosphate characterized by data selected from the group consisting of: a powder XRD pattern with peaks at 4.7, 13.5, 17.7, 18.3, and 23.7±0.2 degrees two theta; a powder XRD pattern with peaks at about 4.7, 13.5, and 15.5±0.2 degrees two theta and at least another two peaks selected from the following list: 14.0, 14.4, 18.3, 19.2, 19.5 and 23.7±0.2 degrees two theta; and a powder XRD pattern with peaks at about 13.5, 19.2, and 19.5±0.2 degrees two theta and at least another two peaks selected from the following list: 4.7, 14.0, 15.1, 15.5, 18.3, and 18.7±0.2 degrees two theta; a powder XRD pattern with peaks at about 13.5, 15.5, 19.2, 23.7, and 24.4±0.2 degrees two theta; and a powder XRD pattern with peaks at about 4.65, 13.46, 17.63, 18.30, and 23.66±0.10 degrees two theta, processes for preparing said Sitagliptin crystalline form, and pharmaceutical compositions thereof, are provided.

  提供一种Sitagliptin磷酸盐，其特征数据选自以下组合：在4.7、13.5、17.7、18.3和23.7±0.2度两θ处出现峰的粉末XRD图谱；在约4.7、13.5和15.5±0.2度两θ处出现峰，并且至少还有以下列表中的另外两个峰：14.0、14.4、18.3、19.2、19.5和23.7±0.2度两θ；在约13.5、19.2和19.5±0.2度两θ处出现峰，并且至少还有以下列表中的另外两个峰：4.7、14.0、15.1、15.5、18.3和18.7±0.2度两θ；在约13.5、15.5、19.2、23.7和24.4±0.2度两θ处出现峰的粉末XRD图谱；在约4.65、13.46、17.63、18.30和23.66±0.10度两θ处出现峰的粉末XRD图谱。同时提供制备该Sitagliptin晶体形态的工艺以及其制药组合物。