ethyl (4R)-6-(bromomethyl)-3-[3-[3-[(4R)-6-(bromomethyl)-4-(4-cyanophenyl)-5-ethoxycarbonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]propyl-methylamino]propyl]-4-(4-cyanophenyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate | 956487-17-5

• 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: ethyl (4R)-6-(bromomethyl)-3-[3-[3-[(4R)-6-(bromomethyl)-4-(4-cyanophenyl)-5-ethoxycarbonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]propyl-methylamino]propyl]-4-(4-cyanophenyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
• CAS: 956487-17-5
• 化学式: C₅₁H₄₇Br₂F₆N₇O₆
• 分子量: 1127.78
• InChiKey: KOVSWDPEDQRIFS-GSFSDPDBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.7
• 重原子数：
  72
• 可旋转键数：
  20
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  151
• 氢给体数：
  0
• 氢受体数：
  15

反应信息

• 作为反应物：
  描述：

  ethyl (4R)-6-(bromomethyl)-3-[3-[3-[(4R)-6-(bromomethyl)-4-(4-cyanophenyl)-5-ethoxycarbonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]propyl-methylamino]propyl]-4-(4-cyanophenyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate 、 乙胺 以 四氢呋喃 、 乙腈 为溶剂， 反应 72.0h， 以53%的产率得到4-[(4R)-3-[3-[3-[(4R)-4-(4-cyanophenyl)-6-ethyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]propyl-methylamino]propyl]-6-ethyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile
  参考文献：
  名称：

  [EN] 4- (4-CYANOPHENYL) -1- (3-TRIFLUOROMETHYLPHENYL) -3,4, 6, 7-TETRAHYDRO-1H-PYRROLO [3, 4- D] PYRIMIDINE-2, 5-DIONE DERIVATIVES AND THEIR USE AS HUMAN NEUTROPHIL ELASTASE INHIBITORS
  [FR] DÉRIVÉS DE 4-(4-CYANOPHÉNYL)-1-(3-TRIFLUOROMÉTHYLPHÉNYL)-3,4,6,7-TÉTRAHYDRO-1H-PYRROLO[3,4-D]PYRIMIDINE-2,5-DIONE ET LEUR UTILISATION EN TANT QU'INHIBITEURS DE L'ÉLASTASE DES NEUTROPHILES HUMAINS

  摘要：

  本文披露了三十六种具有人类中性粒细胞弹性蛋白酶抑制活性的特定化合物，其中一种具有结构式（1）。这些化合物可用于治疗炎症性呼吸道疾病，可以通过吸入给药进行治疗。

  公开号：

  WO2009060158A1
• 作为产物：
  描述：

  ethyl (4R)-4-(4-cyanophenyl)-3-[3-[3-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]propyl-methylamino]propyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate 在 溴 作用下， 以 氯仿 为溶剂， 反应 0.25h， 以61%的产率得到ethyl (4R)-6-(bromomethyl)-3-[3-[3-[(4R)-6-(bromomethyl)-4-(4-cyanophenyl)-5-ethoxycarbonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]propyl-methylamino]propyl]-4-(4-cyanophenyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
  参考文献：
  名称：

  [EN] 4- (4-CYANOPHENYL) -1- (3-TRIFLUOROMETHYLPHENYL) -3,4, 6, 7-TETRAHYDRO-1H-PYRROLO [3, 4- D] PYRIMIDINE-2, 5-DIONE DERIVATIVES AND THEIR USE AS HUMAN NEUTROPHIL ELASTASE INHIBITORS
  [FR] DÉRIVÉS DE 4-(4-CYANOPHÉNYL)-1-(3-TRIFLUOROMÉTHYLPHÉNYL)-3,4,6,7-TÉTRAHYDRO-1H-PYRROLO[3,4-D]PYRIMIDINE-2,5-DIONE ET LEUR UTILISATION EN TANT QU'INHIBITEURS DE L'ÉLASTASE DES NEUTROPHILES HUMAINS

  摘要：

  本文披露了三十六种具有人类中性粒细胞弹性蛋白酶抑制活性的特定化合物，其中一种具有结构式（1）。这些化合物可用于治疗炎症性呼吸道疾病，可以通过吸入给药进行治疗。

  公开号：

  WO2009060158A1

文献信息

• TETRAHYDROPYRROLOPYRIMIDINEDIONES AND THEIR USE IN THERAPY
  申请人：RAY Nicholas Charles

  公开号：US20090093477A1

  公开（公告）日：2009-04-09

  Compounds of formula (I) and multimers thereof are inhibitors of human neutrophil elastase activity, and of utility in the treatment of, e.g., COPD: wherein A is aryl or heteroaryl; D is oxygen or sulphur; R 1 , R 2 and R 3 are independently each hydrogen, halogen, nitro, cyano, C 1 -C 6 -alkyl, C 2 -C 6 -alkenyl, C 2 -C 6 -alkynyl, hydroxy or C 1 -C 6 -alkoxy or C 2 -C 6 -alkenyloxy, wherein C 1 -C 6 -alkyl and C 1 -C 6 -alkoxy can be further substituted with one to three identical or different radicals selected from the group consisting of halogen, hydroxy and C 1 -C 4 -alkoxy; R and R 4 each independently represent a radical of formula —[X] m -[Alk 1 ] p -[Q] n -[Alk 2 ] q -[X 1 ] k -Z wherein k, m, n, p and q are independently 0 or 1; Alk 1 and Alk 2 each independently represent an optionally substituted C 1 -C 6 alkylene, or C 2 -C 6 alkenylene radical which may optionally contain an ether (O—), thioether (—S—) or amino (—NR A —) link wherein R A is hydrogen or C 1 -C 3 alkyl; Q represents (i) O—, —S—, —S(═O)—, —S(═O) 2 —, —S + (R A )—, —N(R A )—, —N + (R A )(R B )—, —C(═O)—, —C(═O)O—, —OC(═O)—, —C(═O)NR A —, —NR A C(═O)—, —S(O 2 )NR A —, —NR A S(O 2 )—, —NR A C(═O)NR B —, —NR A C(═NR A )NR B —, —C(═NR D )NR E , —NR E C(═NR D ), wherein R A , R B , R D and R E are independently hydrogen, C 1 -C 6 alkyl, or C 3 -C 6 cycloalkyl, or R A and R B , or R D and R E taken together with the nitrogen to which they are attached form a monocyclic heterocyclic ring of 5 to 7 ring atoms which my contain a further heteroatom selected from N, O and S, or (ii) an optionally substituted divalent mono- or bicyclic carbocyclic or heterocyclic radical having 3-6 ring members; X represents —(C═O)—, —S(O 2 )—, —C(═O)O—, —(C═O)NR A —, or —S(O 2 )NR A —, wherein R A is hydrogen, C 1 -C 6 alkyl, or C 3 -C 6 cycloalkyl; X 1 represents —O—, —S—, or —NH; and Z is hydrogen or an optionally substituted mono- or bicyclic carbocyclic or heterocyclic radical having 3-6 ring members.
• Tetrahydropyrrolopyrimidinediones And Their Use In Therapy
  申请人：RAY Nicholas Charles

  公开号：US20120202826A1

  公开（公告）日：2012-08-09

  The subject invention provides compounds of formula (I): Including monomers and multimers thereof that are inhibitors of human neutrophil elastase (HNE) activity and are useful in the treatment of diseases or conditions in which HNE plays a part.
• US8198288B2
  申请人：——

  公开号：US8198288B2

  公开（公告）日：2012-06-12
• US8957082B2
  申请人：——

  公开号：US8957082B2

  公开（公告）日：2015-02-17
• [EN] 4- (4-CYANOPHENYL) -1- (3-TRIFLUOROMETHYLPHENYL) -3,4, 6, 7-TETRAHYDRO-1H-PYRROLO [3, 4- D] PYRIMIDINE-2, 5-DIONE DERIVATIVES AND THEIR USE AS HUMAN NEUTROPHIL ELASTASE INHIBITORS<br/>[FR] DÉRIVÉS DE 4-(4-CYANOPHÉNYL)-1-(3-TRIFLUOROMÉTHYLPHÉNYL)-3,4,6,7-TÉTRAHYDRO-1H-PYRROLO[3,4-D]PYRIMIDINE-2,5-DIONE ET LEUR UTILISATION EN TANT QU'INHIBITEURS DE L'ÉLASTASE DES NEUTROPHILES HUMAINS
  申请人：ARGENTA DISCOVERY LTD

  公开号：WO2009060158A1

  公开（公告）日：2009-05-14

  Thirty six specific compounds having human neutrophil elastase inhibitory activity are disclosed, one of which has the structural formula (1). The compounds are useful inter alia for the treatment of inflammatory respiratory disease, and may be administered by inhalation.

  本文披露了三十六种具有人类中性粒细胞弹性蛋白酶抑制活性的特定化合物，其中一种具有结构式（1）。这些化合物可用于治疗炎症性呼吸道疾病，可以通过吸入给药进行治疗。