7-(2,2-dimethylpropyl)-6-[(2,4-dioxo-1,3,8-triazaspiro[4.5]dec-8-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile | 501129-16-4

• 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: 7-(2,2-dimethylpropyl)-6-[(2,4-dioxo-1,3,8-triazaspiro[4.5]dec-8-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
• 英文别名: 7-(2,2-dimethylpropyl)-6-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
• CAS: 501129-16-4
• 化学式: C₂₀H₂₅N₇O₂
• 分子量: 395.464
• InChiKey: WEJPGRNAOBYGOM-UHFFFAOYSA-N

物化性质

• 密度：
  1.41±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  29
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  116
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  6-bromomethyl-7-(2,2-dimethyl-propyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile 、 1,3,8-三氮杂螺[4.5]癸烷-2,4-二酮 在 potassium carbonate 作用下， 以 二甲基亚砜 为溶剂， 生成 7-(2,2-dimethylpropyl)-6-[(2,4-dioxo-1,3,8-triazaspiro[4.5]dec-8-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
  参考文献：
  名称：

  Effect of Cathepsin K Inhibitors on Bone Resorption

  摘要：

  Oil the basis of the pyrrolopyrimidine core structure that was previously discovered, cathepsin K inhibitors having a spiro amine at the P3 have been explored to enhance the target, bone marrow, tissue distribution. Several spiro structures were identified with improved distribution toward bone marrow. The representative inhibitor 7 of this series revealed in vivo reduction in C-terminal telopeptide of type I collagen in rats and monkeys.

  DOI：

  10.1021/jm800626a

文献信息

• Effect of Cathepsin K Inhibitors on Bone Resorption
  作者：Naoki Teno、Keiichi Masuya、Takeru Ehara、Takatoshi Kosaka、Takahiro Miyake、Osamu Irie、Yuko Hitomi、Naoko Matsuura、Ichiro Umemura、Genji Iwasaki、Hiroaki Fukaya、Kazuhiro Toriyama、Noriko Uchiyama、Kazuhiko Nonomura、Ikuo Sugiyama、Motohiko Kometani

  DOI：10.1021/jm800626a

  日期：2008.9.11

  Oil the basis of the pyrrolopyrimidine core structure that was previously discovered, cathepsin K inhibitors having a spiro amine at the P3 have been explored to enhance the target, bone marrow, tissue distribution. Several spiro structures were identified with improved distribution toward bone marrow. The representative inhibitor 7 of this series revealed in vivo reduction in C-terminal telopeptide of type I collagen in rats and monkeys.