(S)-3-(4-(5-butyl-2-oxo-3-((tetrahydro-2H-pyran-4-yl)methyl)-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)-4-methylpiperidine-1-carbonyl)-2,4-dimethylpyridine 1-oxide | 1191914-23-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 氮杂螺癸烷衍生物
• 英文名称: (S)-3-(4-(5-butyl-2-oxo-3-((tetrahydro-2H-pyran-4-yl)methyl)-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)-4-methylpiperidine-1-carbonyl)-2,4-dimethylpyridine 1-oxide
• 英文别名: (5S)-5-butyl-9-[1-(2,4-dimethyl-1-oxidopyridin-1-ium-3-carbonyl)-4-methylpiperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
• CAS: 1191914-23-4
• 化学式: C₃₂H₅₀N₄O₅
• 分子量: 570.773
• InChiKey: SISLVQRDZSMKIB-MHZLTWQESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  41
• 可旋转键数：
  7
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.78
• 拓扑面积：
  87.8
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  (S)-5-butyl-9-(4-methylpiperidin-4-yl)-3-((tetrahydro-2H-pyran-4-yl)methyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one 、 2,4-二甲基吡啶-3-羧酸N-氧化物 在 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 (S)-3-(4-(5-butyl-2-oxo-3-((tetrahydro-2H-pyran-4-yl)methyl)-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)-4-methylpiperidine-1-carbonyl)-2,4-dimethylpyridine 1-oxide
  参考文献：
  名称：

  Spiropiperidine CCR5 antagonists

  摘要：

  A novel series of CCR5 antagonists has been identified, utilizing leads from high-throughput screening which were further modified based on insights from competitor molecules. Lead optimization was pursued by balancing opposing trends of metabolic stability and potency. Selective and potent analogs with good pharmacokinetic properties were successfully developed. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.07.122

文献信息

• Spiropiperidine CCR5 antagonists
  作者：David M. Rotstein、Stephen D. Gabriel、Ferenc Makra、Lubov Filonova、Shelley Gleason、Christine Brotherton-Pleiss、Lina Q. Setti、Alejandra Trejo-Martin、Eun Kyung Lee、Surya Sankuratri、Changhua Ji、Andre deRosier、Marianna Dioszegi、Gabrielle Heilek、Andreas Jekle、Pamela Berry、Paul Weller、Cheng-I. Mau

  DOI：10.1016/j.bmcl.2009.07.122

  日期：2009.9

  A novel series of CCR5 antagonists has been identified, utilizing leads from high-throughput screening which were further modified based on insights from competitor molecules. Lead optimization was pursued by balancing opposing trends of metabolic stability and potency. Selective and potent analogs with good pharmacokinetic properties were successfully developed. (C) 2009 Elsevier Ltd. All rights reserved.