2-(R,S)-(4-cyano-benzyl)-2-methyl-malonic acid | 280554-67-8

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 苯丙酸
• 英文名称: 2-(R,S)-(4-cyano-benzyl)-2-methyl-malonic acid
• 英文别名: 2-[(4-Cyanophenyl)methyl]-2-methylpropanedioic acid
• CAS: 280554-67-8
• 化学式: C₁₂H₁₁NO₄
• 分子量: 233.224
• InChiKey: XYHZFGFLOADILF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  17
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  98.4
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  对氰基溴化苄 、 甲基丙二酸二乙酯 以 N-甲基乙酰胺 、 盐酸 、 potassium tert-butylate 为溶剂， 生成 2-(R,S)-(4-cyano-benzyl)-2-methyl-malonic acid
  参考文献：
  名称：

  Malonic acid derivatives, processes for their preparation, for their use and pharmaceutical compositions containing them

  摘要：

  新化合物用于抑制血液凝块蛋白，更特别地，用于公式I的丙二酸衍生物，其中R(1)、R(2)、R(3)、R(4)、R(5)和R(6)具有索赔中所指示的含义。公式I的化合物是血液凝块酶因子Xa的抑制剂。制备公式I化合物的方法，抑制因子Xa活性和抑制血液凝块的方法，使用公式I的化合物治疗和预防可通过抑制Xa活性治疗或预防的疾病，如血栓栓塞性疾病，并使用公式I的化合物制备用于治疗此类疾病的药物。含有公式I化合物的组合物与惰性载体混合或与其它方式关联，特别是含有公式I化合物与药用可接受的载体物质和辅助物质一起的药物组合物。

  公开号：

  US06395737B1

文献信息

• Novel malonic acid derivatives, processes for their preparation, their use and pharmaceutical compositions containing them (inhibition of factor Xa activity)
  申请人：Aventis Pharma Deutschland GmbH

  公开号：EP1016663A1

  公开（公告）日：2000-07-05

  The present invention relates to new compounds for the inhibition of blood clotting proteins, and more particularly, to malonic acid derivatives of the formula I, wherein R(1), R(2), R(3), R(4), R(5), and R(6) have the meanings indicated in the claims. The compounds of formula I are inhibitors of the blood clotting enzyme factor Xa. The invention also relates to processes for the preparation of the compounds of formula I, to methods of inhibiting factor Xa activity and of inhibiting blood clotting, to the use of the compounds of formula I in the treatment and prophylaxis of diseases, which can be treated or prevented by the inhibition of factor Xa activity such as thromboembolic diseases, and to the use of the compounds of formula I in the preparation of medicaments to be applied in such diseases. The invention further relates to compositions containing a compound of formula I in admixture or otherwise in association with an inert carrier, in particular pharmaceutical compositions containing a compound of formula I together with pharmaceutically acceptable carrier substances and auxiliary substances.

  本发明涉及用于抑制凝血蛋白的新化合物，尤其涉及式 I 的丙二酸衍生物、 其中R(1)、R(2)、R(3)、R(4)、R(5)和R(6)具有权利要求中所述的含义。式 I 的化合物是血液凝固酶 Xa 因子的抑制剂。本发明还涉及制备式 I 化合物的工艺，涉及抑制因子 Xa 活性和抑制血液凝固的方法，涉及式 I 化合物在治疗和预防疾病中的用途，这些疾病可通过抑制因子 Xa 活性来治疗或预防，如血栓栓塞性疾病，还涉及式 I 化合物在制备用于此类疾病的药物中的用途。本发明还涉及含有与惰性载体混合或以其他方式结合的式 I 化合物的组合物，特别是含有式 I 化合物与药学上可接受的载体物质和辅助物质的药物组合物。
• NOVEL MALONIC ACID DERIVATIVES, PROCESSES FOR THEIR PREPARATION, THEIR USE AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM ( INHIBITIO OF FACTOR XA ACTIVITY )
  申请人：Aventis Pharma Deutschland GmbH

  公开号：EP1140878A1

  公开（公告）日：2001-10-10
• US6395737B1
  申请人：——

  公开号：US6395737B1

  公开（公告）日：2002-05-28
• [EN] NOVEL MALONIC ACID DERIVATIVES, PROCESSES FOR THEIR PREPARATION, THEIR USE AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM (INHIBITION OF FACTOR XA ACTIVITY)<br/>[FR] NOUVEAUX DERIVES D'ACIDE MALONIQUE, PROCEDES DE PREPARATION DE CES DERIVES, LEUR UTILISATION ET COMPOSITIONS PHARMACEUTIQUES LES CONTENANT (INHIBITION DE L'ACTIVITE DU FACTEUR XA)
  申请人：HOECHST MARION ROUSSEL DE GMBH

  公开号：WO2000040571A1

  公开（公告）日：2000-07-13

  The present invention relates to new compounds for the inhibition of blood clotting proteins, and more particularly, to malonic acid derivatives of formula (I), wherein R(1), R(2), R(3), R(4), R(5), and R(6) have the meanings indicated in the claims. The compounds of formula (I) are inhibitors of the blood clotting enzyme factor Xa. The invention also relates to processes for the preparation of the compounds of formula (I), to methods of inhibiting factor Xa activity and of inhibiting blood clotting, to the use of the compounds of formula (I) in the treatment and prophylaxis of diseases, which can be treated or prevented by the inhibition of factor Xa activity such as thromboembolic diseases, and to the use of the compounds of formula (I) in the preparation of medicaments to be applied in such diseases. The invention further relates to compositions containing a compound of formula (I) in admixture or otherwise in association with an inert carrier, in particular pharmaceutical compositions containing a compound of formula (I) together with pharmaceutically acceptable carrier substances and auxiliary substances.
• Malonic acid derivatives, processes for their preparation, for their use and pharmaceutical compositions containing them
  申请人：Aventis Pharma Deutschland GmbH

  公开号：US06395737B1

  公开（公告）日：2002-05-28

  New compounds for the inhibition of blood clotting proteins, and more particularly, to malonic acid derivatives of the formula I, wherein R(1), R(2), R(3), R(4), R(5), and R(6) have the meanings indicated in the claims. The compounds of formula I are inhibitors of the blood clotting enzyme factor Xa. Processes for the preparation of the compounds of formula I, methods of inhibiting factor Xa activity and of inhibiting blood clotting, use of the compounds of formula I in the treatment and prophylaxis of diseases, which can be treated or prevented by the inhibition of factor Xa activity such as thromboembolic diseases, and use of the compounds of formula I in the preparation of medicaments to be applied in such diseases. Compositions containing a compound of formula I in admixture or otherwise in association with an inert carrier, in particular pharmaceutical compositions containing a compound of formula I together with pharmaceutically acceptable carrier substances and auxiliary substances.

  新化合物用于抑制血液凝块蛋白，更特别地，用于公式I的丙二酸衍生物，其中R(1)、R(2)、R(3)、R(4)、R(5)和R(6)具有索赔中所指示的含义。公式I的化合物是血液凝块酶因子Xa的抑制剂。制备公式I化合物的方法，抑制因子Xa活性和抑制血液凝块的方法，使用公式I的化合物治疗和预防可通过抑制Xa活性治疗或预防的疾病，如血栓栓塞性疾病，并使用公式I的化合物制备用于治疗此类疾病的药物。含有公式I化合物的组合物与惰性载体混合或与其它方式关联，特别是含有公式I化合物与药用可接受的载体物质和辅助物质一起的药物组合物。