N-[(1S,2R,3S,4R)-4-(6-(2,2-diphenylethylamino)-2-{(R)-3-[3-(2-phenoxyphenyl)ureido]pyrrolidin-1-yl}purin-9-yl)-2,3-dihydroxycyclopentyl]propionamide trifluoroacetate | 955968-29-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并吡啶类
• 英文名称: N-[(1S,2R,3S,4R)-4-(6-(2,2-diphenylethylamino)-2-{(R)-3-[3-(2-phenoxyphenyl)ureido]pyrrolidin-1-yl}purin-9-yl)-2,3-dihydroxycyclopentyl]propionamide trifluoroacetate
• 英文别名: N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(2-phenoxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid
• CAS: 955968-29-3
• 化学式: C₂HF₃O₂*C₄₄H₄₇N₉O₅
• 分子量: 895.938
• InChiKey: PSAJWMWHGXNRKN-CJVMHRKMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.46
• 重原子数：
  65
• 可旋转键数：
  13
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  216
• 氢给体数：
  7
• 氢受体数：
  15

文献信息

• Organic Compounds
  申请人：Fairhurst Robin Alec

  公开号：US20100286126A1

  公开（公告）日：2010-11-11

  A compound of formula (I) or stereoisomers or pharmaceutically acceptable salts thereof, and their preparation and use as pharmaceuticals wherein R 1 , R 2 and R 3 are as defined herein.

  化合物的公式（I）或其立体异构体或药用可接受的盐，以及它们的制备和用途作为药物，其中R1、R2和R3如本文所定义。
• ORGANIC COMPOUNDS
  申请人：Fairhurst Robin Alec

  公开号：US20120004212A1

  公开（公告）日：2012-01-05

  A compound of formula (I) or stereoisomers or pharmaceutically acceptable salts thereof, and their preparation and use as pharmaceuticals wherein R 1 , R 2 and R 3 are as defined herein.

  公式（I）的化合物或其立体异构体或药学上可接受的盐，以及它们的制备和用途作为药物，其中R1，R2和R3如此定义。
• Purine derivatives for use as adenosin A2A receptor agonists
  申请人：Novartis AG

  公开号：EP2322525A1

  公开（公告）日：2011-05-18

  A compound of formula (I) or stereoisomers or pharmaceutically acceptable salts thereof, and their preparation and use as pharmaceuticals wherein R1, R2 and R3 are as defined herein. The compounds are useful for the treatment of a condition mediated by activation of the adenosine A2A receptor, especially inflammatory or obstructive airways diseases. Pharmaceutical compositions comprising a purine derivative as active ingredient and a process for the preparation of these compounds.

  式(I)化合物或其立体异构体或其药学上可接受的盐，及其制备方法和药物用途 其中 R1、R2 和 R3 如本文所定义。这些化合物可用于治疗由腺苷 A2A 受体激活介导的疾病，尤其是炎症性或阻塞性气道疾病。包含作为活性成分的嘌呤衍生物的药物组合物以及制备这些化合物的工艺。
• PURINE DERIVATIVES FOR USE AS ADENOSIN A2A RECEPTOR AGONISTS
  申请人：Novartis AG

  公开号：EP2013211B1

  公开（公告）日：2012-03-14
• US8258141B2
  申请人：——

  公开号：US8258141B2

  公开（公告）日：2012-09-04