6-(8-acetyl-4-oxo-1-phenyl-1,3,8-triaza-spiro[4.5]dec-3-ylmethyl)-7-(2-cyclohexylethyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑烷类
• 英文名称: 6-(8-acetyl-4-oxo-1-phenyl-1,3,8-triaza-spiro[4.5]dec-3-ylmethyl)-7-(2-cyclohexylethyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
• 英文别名: 6-(8-Acetyl-4-oxo-1-phenyl-1,3,8-triaza-spiro[4,5]dec-3-ylmethyl)-7-(2-cyclohexyl-ethyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile；6-[(8-acetyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
• 化学式: C₃₁H₃₇N₇O₂
• 分子量: 539.68
• InChiKey: AMMPQFNDTQMEMC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  40
• 可旋转键数：
  6
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  98.4
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  7-(2-cyclohexyl-ethyl)-6-(4-oxo-1-phenyl-1,3,8-triaza-spiro[4.5]dec-3-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile trifluoroacetic acid salt 、 乙酸酐 在 ice water 、 乙酸乙酯 、 水 、 Brine 、 Sodium sulfate-III 、 silica gel 作用下， 以 二氯甲烷 、 三乙胺 为溶剂， 以Chromatography on silica gel gives 90 mg of 6-(8-acetyl-4-oxo-1-phenyl-1,3,8-triaza-spiro[4.5]dec-3-ylmethyl)-7-(2-cyclohexyl-ethyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile in 58% yield的产率得到6-(8-acetyl-4-oxo-1-phenyl-1,3,8-triaza-spiro[4.5]dec-3-ylmethyl)-7-(2-cyclohexylethyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
  参考文献：
  名称：

  Spiro-substituted pyrrolo[2,3-D]pyrimidines as cathepsin inhibitors

  摘要：

  本发明提供了公式(I)的化合物或其药学上可接受的盐或酯，其中符号的含义如描述中所定义。所述化合物是猫hepsin K和/或猫hepsin S的抑制剂，可用于治疗与猫hepsin K和/或猫hepsin S有关的疾病和医学状况，例如各种疾病，包括神经病理性疼痛，炎症，类风湿性关节炎，骨关节炎，骨质疏松症，多发性硬化和肿瘤。

  公开号：

  US07531546B2

文献信息

• [EN] SPIRO-SUBSTITUTED PYRROLOPYRIMIDINES<br/>[FR] PYRROLOPYRIMIDINES SPIRO-SUBSTITUEES
  申请人：NOVARTIS AG

  公开号：WO2004076455A1

  公开（公告）日：2004-09-10

  The invention provides compounds of formula (I) or a pharmaceutically acceptable salt or ester thereof formula (I) wherein the symbols have the meaning as defined in the description. Said compounds are inhibitors of cathepsin K and/or cathepsin S and are useful for the treatment of diseases and medical conditions in which cathepsin K and/or cathepsin S is implicated, e.g. various disorders including neuropathic pain, inflammation, rheumatoid arthritis, osteoarthritis, osteoporosis, multiple sclerosis and tumours.

  该发明提供了式（I）的化合物或其药用可接受的盐或酯的公式（I），其中符号的含义如描述中所定义。所述化合物是猫hepsin K和/或猫hepsin S的抑制剂，并且对于治疗猫hepsin K和/或猫hepsin S参与的疾病和医疗状况是有用的，例如各种疾病，包括神经病痛、炎症、类风湿性关节炎、骨关节炎、骨质疏松症、多发性硬化和肿瘤。
• 2-Cyanopyrrolopyrimidines and pharmaceutical uses thereof
  申请人：Buxton Paul Francis

  公开号：US20060247251A1

  公开（公告）日：2006-11-02

  The invention relates to pyrrolo pyrimidines of formula (I), wherein Y represents —(CH 2 ) t —O— or —(CH 2 ) r —S—, p is 1 or 2, r is 1, 2 or 3, t is 1, 2 or 3, or Y is —(CH 2 ) j — or —CH═CH—, j is 1 or 2; p is 1 or 2, or Y is —(CH 2 ) f —, f is 1 or 2, p is 1, and the further radicals and symbols have the meaning as defined herein; their preparation, their use as pharmaceuticals, pharmaceutical compositions containing them, the use of such a compound for the manufacture of a pharmaceutical preparation for the treatment of neuropathic pain and to a method for the treatment of such a disease in animals, especially in humans.

  本发明涉及式(I)的吡咯吡嗪化合物，其中Y代表—(CH2)t—O—或—(CH2)r—S—，p为1或2，r为1、2或3，t为1、2或3，或Y为—(CH2)j—或—CH═CH—，j为1或2；p为1或2，或Y为—(CH2)f—，f为1或2，p为1，其余基团和符号的含义如本文所定义；制备它们，将它们用作药物，含有它们的制药组合物，使用这种化合物制备治疗神经病痛的药物制剂以及治疗这种疾病的方法，尤其是在动物，特别是人类中。
• Spiro-substituted pyrrologyrimidines
  申请人：Irie Osamu

  公开号：US20060258690A1

  公开（公告）日：2006-11-16

  The invention provides compounds of formula (I) or a pharmaceutically acceptable salt or ester thereof formula (I) wherein the symbols have the meaning as defined in the description. Said compounds are inhibitors of cathepsin K and/or cathepsin S and are useful for the treatment of diseases and medical conditions in which cathepsin K and/or cathepsin S is implicated, e.g. various disorders including neuropathic pain, inflammation, rheumatoid arthritis, osteoarthritis, osteoporosis, multiple sclerosis and tumours.

  本发明提供了公式（I）的化合物，或其药学上可接受的盐或酯，其中符号的含义如描述中所定义。所述化合物是猫hepsin K和/或猫hepsin S的抑制剂，可用于治疗与猫hepsin K和/或猫hepsin S有关的疾病和医学情况，例如各种紊乱，包括神经病理性疼痛、炎症、类风湿性关节炎、骨关节炎、骨质疏松症、多发性硬化和肿瘤。
• Spiro-substituted pyrrolo[2,3-D]pyrimidines as cathepsin inhibitors
  申请人：Novartis AG

  公开号：US07531546B2

  公开（公告）日：2009-05-12

  The invention provides compounds of formula (I) or a pharmaceutically acceptable salt or ester thereof formula (I) wherein the symbols have the meaning as defined in the description. Said compounds are inhibitors of cathepsin K and/or cathepsin S and are useful for the treatment of diseases and medical conditions in which cathepsin K and/or cathepsin S is implicated, e.g. various disorders including neuropathic pain, inflammation, rheumatoid arthritis, osteoarthritis, osteoporosis, multiple sclerosis and tumors.

  本发明提供了公式(I)的化合物或其药学上可接受的盐或酯，其中符号的含义如描述中所定义。所述化合物是猫hepsin K和/或猫hepsin S的抑制剂，可用于治疗与猫hepsin K和/或猫hepsin S有关的疾病和医学状况，例如各种疾病，包括神经病理性疼痛，炎症，类风湿性关节炎，骨关节炎，骨质疏松症，多发性硬化和肿瘤。
• 2-CYANOPYRROLOPYRIMIDINES AND PHARMACEUTICAL USES THEREOF
  申请人：Novartis AG

  公开号：EP1592426B1

  公开（公告）日：2007-12-19