(2S,3S)-3-[4-({[(2,4-difluorophenyl)amino]carbonyl}amino)cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium trifluoroacetate

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: (2S,3S)-3-[4-({[(2,4-difluorophenyl)amino]carbonyl}amino)cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium trifluoroacetate
• 英文别名: 1-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexyl]-3-(2,4-difluorophenyl)urea;2,2,2-trifluoroacetic acid
• 化学式: C₂HF₃O₂*C₂₁H₂₉F₃N₄O₂
• 分子量: 540.506
• InChiKey: BNJVNUYVMMXQRN-OGZDXTKKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.76
• 重原子数：
  37
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.61
• 拓扑面积：
  129
• 氢给体数：
  3
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  benzyl (4-{(1S,2S)-2-[(tert-butoxycarbonyl)amino]-3-[(3S)-3-fluoropyrrolidin-1-yl]-1-methyl-3-oxopropyl}cyclohexyl)carbamate 在 palladium 10% on activated carbon 氢气 、 N,N-二异丙基乙胺 、 三氟乙酸 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 20.0 ℃ 、303.99 kPa 条件下， 反应 14.0h， 生成 (2S,3S)-3-[4-({[(2,4-difluorophenyl)amino]carbonyl}amino)cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium trifluoroacetate
  参考文献：
  名称：

  [EN] CYCLOHEXYLALANINE DERIVATIVES AS DIPEPTIDYL PEPTIDASE-IV INHIBITORS FOR THE TREATMENT OR PREVENTION OF DIABETES
  [FR] DERIVES DE LA CYCLOHEXYLALANINE UTILISES COMME INHIBITEURS DE LA DIPEPTIDYL PEPTIDASE-IV POUR LE TRAITEMENT OU LA PREVENTION DES DIABETES

  摘要：

  本发明涉及新颖的环己基丙氨酸衍生物，这些衍生物是二肽基肽酶-IV酶（'DP-IV抑制剂'）的抑制剂，并且在治疗或预防涉及二肽基肽酶-IV酶的疾病中具有用处，如糖尿病，特别是2型糖尿病。该发明还涉及包含这些化合物的药物组合物，以及在预防或治疗涉及二肽基肽酶-IV酶的这类疾病中使用这些化合物和组合物。

  公开号：

  WO2005116029A1

文献信息

• Cyclohexylalanine Derivatives as Dipeptidyl Peptidase-IV Inhibitors for the Treatment or Prevention of Diabetes
  申请人：Duffy L. Joseph

  公开号：US20080027093A1

  公开（公告）日：2008-01-31

  The present invention is directed to novel cyclohexylalanine derivatives which are inhibitors of the dipeptidyl peptidase-IV enzyme (“DP-IV inhibitors”) and which are useful in the treatment or prevention of diseases in which the dipeptidyl peptidase-IV enzyme is involved, such as diabetes and particularly type 2 diabetes. The invention is also directed to pharmaceutical compositions comprising these compounds and the use of these compounds and compositions in the prevention or treatment of such diseases in which the dipeptidyl peptidase-IV enzyme is involved.

  本发明涉及新型环己基丙氨酸衍生物，其为二肽酶-IV酶（“DP-IV抑制剂”）的抑制剂，用于治疗或预防二肽酶-IV酶参与的疾病，如糖尿病，特别是2型糖尿病。该发明还涉及包含这些化合物的药物组合物以及这些化合物和组合物在预防或治疗二肽酶-IV酶参与的这些疾病中的使用。
• Cyclohexylalanine derivatives as dipeptidyl peptidase-IV inhibitors for the treatment or prevention of diabetes
  申请人：Merck Sharp & Dohme Corp.

  公开号：US07671073B2

  公开（公告）日：2010-03-02

  The present invention is directed to novel cyclohexylalanine derivatives which are inhibitors of the dipeptidyl peptidase-IV enzyme (“DP-IV inhibitors”) and which are useful in the treatment or prevention of diseases in which the dipeptidyl peptidase-IV enzyme is involved, such as diabetes and particularly type 2 diabetes. The invention is also directed to pharmaceutical compositions comprising these compounds and the use of these compounds and compositions in the prevention or treatment of such diseases in which the dipeptidyl peptidase-IV enzyme is involved.

  本发明涉及一种新型的环己基丙氨酸衍生物，其是二肽基肽酶-IV酶（“DP-IV抑制剂”）的抑制剂，并且在治疗或预防二肽基肽酶-IV酶参与的疾病，例如糖尿病和特别是2型糖尿病方面有用。本发明还涉及包含这些化合物的制药组合物以及在预防或治疗二肽基肽酶-IV酶参与的这种疾病中使用这些化合物和组合物。
• US7671073B2
  申请人：——

  公开号：US7671073B2

  公开（公告）日：2010-03-02
• [EN] CYCLOHEXYLALANINE DERIVATIVES AS DIPEPTIDYL PEPTIDASE-IV INHIBITORS FOR THE TREATMENT OR PREVENTION OF DIABETES<br/>[FR] DERIVES DE LA CYCLOHEXYLALANINE UTILISES COMME INHIBITEURS DE LA DIPEPTIDYL PEPTIDASE-IV POUR LE TRAITEMENT OU LA PREVENTION DES DIABETES
  申请人：MERCK & CO INC

  公开号：WO2005116029A1

  公开（公告）日：2005-12-08

  The present invention is directed to novel cyclohexylalanine derivatives which are inhibitors of the dipeptidyl peptidase-IV enzyme ('DP-IV inhibitors') and which are useful in the treatment or prevention of diseases in which the dipeptidyl peptidase-IV enzyme is involved, such as diabetes and particularly type 2 diabetes. The invention is also directed to pharmaceutical compositions comprising these compounds and the use of these compounds and compositions in the prevention or treatment of such diseases in which the dipeptidyl peptidase-IV enzyme is involved.

  本发明涉及新颖的环己基丙氨酸衍生物，这些衍生物是二肽基肽酶-IV酶（'DP-IV抑制剂'）的抑制剂，并且在治疗或预防涉及二肽基肽酶-IV酶的疾病中具有用处，如糖尿病，特别是2型糖尿病。该发明还涉及包含这些化合物的药物组合物，以及在预防或治疗涉及二肽基肽酶-IV酶的这类疾病中使用这些化合物和组合物。