Cyclohexyl-{(3S,4S)-3-[4-(cyclopropylmethyl-pyridin-2-yl-amino)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-methanone

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯烷类
• 英文名称: Cyclohexyl-{(3S,4S)-3-[4-(cyclopropylmethyl-pyridin-2-yl-amino)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-methanone
• 英文别名: cyclohexyl-[(3S,4S)-3-[[4-[cyclopropylmethyl(2-pyridyl)amino]-1-piperidyl]methyl]-4-phenyl-pyrrolidin-1-yl]methanone；cyclohexyl-[(3S,4S)-3-[[4-[cyclopropylmethyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]methanone
• 化学式: C₃₂H₄₄N₄O
• 分子量: 500.728
• InChiKey: DBYLVFWCKXCJGF-MFMCTBQISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6
• 重原子数：
  37
• 可旋转键数：
  8
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  39.7
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  tert-butyl 4-(pyridin-2-ylamino)piperidin-1-carboxylate 在 盐酸 、 双(三甲基硅烷基)氨基钾 、 三乙酰氧基硼氢化钠 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 、 甲醇 、 1,2-二氯乙烷 为溶剂， 生成 Cyclohexyl-{(3S,4S)-3-[4-(cyclopropylmethyl-pyridin-2-yl-amino)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-methanone
  参考文献：
  名称：

  1,3,4 trisubstituted pyrrolidine CCR5 receptor antagonists bearing 4-aminoheterocycle substituted piperidine side chains

  摘要：

  A new class of 4-(aminoheterocycle)piperidine derived 1,3,4 trisubstituted pyrrolidine CCR5 antagonists is reported. Compound 4a is shown to have good binding affinity (1.8 nM) and antiviral activity in PBMC's (IC95 = 50 nM). Compound 4a also has improved PK properties relative to 1. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00988-5

文献信息

• 1,3,4 trisubstituted pyrrolidine CCR5 receptor antagonists bearing 4-aminoheterocycle substituted piperidine side chains
  作者：Christopher A Willoughby、Keith G Rosauer、Jeffery J Hale、Richard J Budhu、Sander G Mills、Kevin T Chapman、Malcolm MacCoss、Lorraine Malkowitz、Martin S Springer、Sandra L Gould、Julie A DeMartino、Salvatore J Siciliano、Margaret A Cascieri、Anthony Carella、Gwen Carver、Karen Holmes、William A Schleif、Renee Danzeisen、Daria Hazuda、Joseph Kessler、Janet Lineberger、Michael Miller、Emilio A Emini

  DOI：10.1016/s0960-894x(02)00988-5

  日期：2003.2

  A new class of 4-(aminoheterocycle)piperidine derived 1,3,4 trisubstituted pyrrolidine CCR5 antagonists is reported. Compound 4a is shown to have good binding affinity (1.8 nM) and antiviral activity in PBMC's (IC95 = 50 nM). Compound 4a also has improved PK properties relative to 1. (C) 2002 Elsevier Science Ltd. All rights reserved.