4-[4-[(R)-[1-(cyclopropylsulfonyl)-4-piperidinyl]-(3-fluorophenyl)methyl]-3(S)-methyl-1-piperazinyl]-1-[(4,6-dimethyl-5-pyrimidinyl)carbonyl]-4-methylpiperidine | 467422-83-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 4-[4-[(R)-[1-(cyclopropylsulfonyl)-4-piperidinyl]-(3-fluorophenyl)methyl]-3(S)-methyl-1-piperazinyl]-1-[(4,6-dimethyl-5-pyrimidinyl)carbonyl]-4-methylpiperidine
• 英文别名: 4-[4-[(R)-[1-[cyclopropylsulfonyl]-4-piperidinyl](3-fluorophenyl)methyl]-3(S)-methyl-1-piperazinyl]-1-[(4,6-dimethyl-5-pyrimidinyl)carbonyl]-4-methylpiperidine；Jpt8cav4SM；[4-[(3S)-4-[(R)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
• CAS: 467422-83-9
• 化学式: C₃₃H₄₇FN₆O₃S
• 分子量: 626.839
• InChiKey: IOYGCIOOMSKGEY-GTYOFVGBSA-N

物化性质

• 沸点：
  746.4±70.0 °C(Predicted)
• 密度：
  1.30±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  44
• 可旋转键数：
  7
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  98.3
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  4-[4-[(R)-[1-(cyclopropylsulfonyl)-4-piperidinyl]-(3-fluorophenyl)methyl]-3(S)-methyl-1-piperazinyl]-1-[(4,6-dimethyl-5-pyrimidinyl)carbonyl]-4-methylpiperidine 在 盐酸 作用下， 以 醋酸异丙酯 、 水 为溶剂， 反应 0.5h， 以50%的产率得到4-[4-[(R)-[1-(cyclopropylsulfonyl)-4-piperidinyl]-(3-fluorophenyl)methyl]-3(S)-methyl-1-piperazinyl]-1-[(4,6-dimethyl-5-pyrimidinyl)carbonyl]-4-methylpiperidine hydrochloride
  参考文献：
  名称：

  Preparation of pharmaceutical salts of piperazine compounds

  摘要：

  本发明通常涉及一种直接制备药用可接受盐的过程，该过程通过创造性地选择酸和溶剂介质，使其富集于一种基本化合物的选择性转构盐。该过程特别适用于在所需的转构体的优势下制备具有药用价值的盐的特定转构体。

  公开号：

  US20060241295A1
• 作为产物：
  描述：

  4-[(3S)-4-[(R)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-1-(4,6-dimethylpyrimidine-5-carbonyl)piperidine-4-carbonitrile 、 三甲基铝 、 甲基氯化镁 在 盐酸 、 sodium citrate 、 sodium hydroxide 作用下， 以 四氢呋喃 、 甲苯 、 水 为溶剂， 反应 8.0h， 以96%的产率得到4-[4-[(R)-[1-(cyclopropylsulfonyl)-4-piperidinyl]-(3-fluorophenyl)methyl]-3(S)-methyl-1-piperazinyl]-1-[(4,6-dimethyl-5-pyrimidinyl)carbonyl]-4-methylpiperidine
  参考文献：
  名称：

  WO2006/74270

  摘要：

  公开号：

文献信息

• CCR5 ANTAGONISTS USEFUL FOR TREATING HIV
  申请人：Ramanathan Ragulan

  公开号：US20070203149A1

  公开（公告）日：2007-08-30

  In its many embodiments, the present invention provides a novel class of compounds of structural formula I as inhibitors of the CCR5 receptors, methods of preparing such compounds, pharmaceutical compositions containing one or more such compounds, methods of preparing pharmaceutical formulations comprising one or more such compounds, and methods of treatment, prevention, inhibition, or amelioration of one or more diseases associated with CCR5 using such compounds or pharmaceutical compositions. The invention also relates to the use of a combination of a compound of this invention and one or more antiviral or other agents useful in the treatment of Human Immunodeficiency Virus (HIV). The invention further relates to the use of a compound of this invention, alone or in combination with another agent, in the treatment of solid organ transplant rejection, graft v. host disease, arthritis, rheumatoid arthritis, inflammatory bowel disease, atopic dermatitis, psoriasis, asthma, allergies or multiple sclerosis.

  在其多种实施方式中，本发明提供了一类新型化合物，其结构式为I，作为CCR5受体的抑制剂，制备这种化合物的方法，含有一种或多种这种化合物的制药组合物，制备包含一种或多种这种化合物的制药配方的方法，以及使用这种化合物或制药组合物治疗、预防、抑制或改善与CCR5相关的一种或多种疾病的方法。本发明还涉及使用本发明的化合物和一种或多种用于治疗人类免疫缺陷病毒（HIV）的抗病毒或其他药物的组合。本发明还涉及使用本发明的化合物，单独或与另一种药物组合使用，治疗实体器官移植排斥、移植物抗宿主病、关节炎、类风湿性关节炎、炎症性肠病、特应性皮炎、牛皮癣、哮喘、过敏或多发性硬化症。
• SYNTHESIS OF CCR5 RECEPTOR ANTAGONISTS
  申请人：Schering Corporation

  公开号：EP1833817A2

  公开（公告）日：2007-09-19
• PROCESS FOR PREPARING CCR-5 RECEPTOR ANTAGONISTS UTILIZING 4-SUBSTITUTED 1-CYCLOPROPANE-SULFONYL-PIPERIDINYL COMPOUNDS
  申请人：Schering Corporation

  公开号：EP2125733A1

  公开（公告）日：2009-12-02
• Synthesis of CCR5 antagonists
  申请人：Shi Xiongwei

  公开号：US20060258863A1

  公开（公告）日：2006-11-16

  The present invention is directed to the synthesis of 4-[4-[(R)-[1-[cyclopropylsulfonyl)-4-piperidinyl](3-fluorophenyl)methyl]-3(S)-methyl-1-piperazinyl]-1-[(4,6-dimethyl-5-pyrimidinyl)carbonyl]-4-methylpiperidine], and intermediates therefor from readily available starting materials by a novel route.
• PREPARATION OF PHARMACEUTICAL SALTS OF PIPERAZINE COMPOUNDS
  申请人：Wu Wenxue

  公开号：US20090093496A1

  公开（公告）日：2009-04-09

  The present invention is generally directed to a process to directly prepare pharmaceutically acceptable salts enriched with respect to selected rotameric salts of a basic compound, by creative choice of an acid and a solvent medium. The process is particularly useful in preparing specific rotamers of pharmaceutically useful salts in desired preponderance of a rotamer.