(R)-2,3,3-Trimethylbutylamin | 74669-71-9

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: (R)-2,3,3-Trimethylbutylamin
• 英文别名: (2R)-2,3,3-trimethylbutan-1-amine
• CAS: 74669-71-9
• 化学式: C₇H₁₇N
• 分子量: 115.219
• InChiKey: CGXTZRLPKKSQOC-LURJTMIESA-N

物化性质

• 沸点：
  125.5±8.0 °C(Predicted)
• 密度：
  0.777±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  8
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  26
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  (R)-2,3,3-Trimethylbutylamin 在 盐酸 、 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 、 lithium hydroxide 作用下， 以 1,4-二氧六环 、 二氯甲烷 、 水 为溶剂， 反应 1.0h， 生成
  参考文献：
  名称：

  Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands

  摘要：

  A previously studied congeneric series of thermolysin inhibitors addressing the solvent-accessible S-2' pocket with different hydrophobic substituents showed modulations of the surface water layers coating the protein-bound inhibitors. Increasing stabilization of water molecules resulted in an enthalpically more favorable binding signature, overall enhancing affinity. Based on this observation, we optimized the series by designing tailored P-2' substituents to improve and further stabilize the surface water network. MD simulations were applied to predict the putative water pattern around the bound ligands. Subsequently, the inhibitors were synthesized and characterized by high-resolution crystallography, microcalorimetry, and surface plasmon resonance. One of the designed inhibitors established the most pronounced water network of all inhibitors tested so far, composed of several fused water polygons, and showed 50-fold affinity enhancement with respect to the original methylated parent ligand. Notably, the inhibitor forming the most perfect water network also showed significantly prolonged residence time compared to the other tested inhibitors.

  DOI：

  10.1021/acs.jmedchem.6b00998
• 作为产物：
  描述：

  (R)-2,3,3-Trimethyl-1-butanol 在 三苯基膦 、 偶氮二甲酸二乙酯 、 叠氮磷酸二苯酯 、 水 作用下， 以 四氢呋喃 为溶剂， 反应 49.5h， 生成 (R)-2,3,3-Trimethylbutylamin
  参考文献：
  名称：

  Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands

  摘要：

  A previously studied congeneric series of thermolysin inhibitors addressing the solvent-accessible S-2' pocket with different hydrophobic substituents showed modulations of the surface water layers coating the protein-bound inhibitors. Increasing stabilization of water molecules resulted in an enthalpically more favorable binding signature, overall enhancing affinity. Based on this observation, we optimized the series by designing tailored P-2' substituents to improve and further stabilize the surface water network. MD simulations were applied to predict the putative water pattern around the bound ligands. Subsequently, the inhibitors were synthesized and characterized by high-resolution crystallography, microcalorimetry, and surface plasmon resonance. One of the designed inhibitors established the most pronounced water network of all inhibitors tested so far, composed of several fused water polygons, and showed 50-fold affinity enhancement with respect to the original methylated parent ligand. Notably, the inhibitor forming the most perfect water network also showed significantly prolonged residence time compared to the other tested inhibitors.

  DOI：

  10.1021/acs.jmedchem.6b00998

文献信息

• Inhibitors of DNA Methyltransferase
  申请人：Wahhab Amal

  公开号：US20080132525A1

  公开（公告）日：2008-06-05

  The invention relates to the inhibition of DNA methyltransferase isoforms DNMT1 and DNMT3b2. The invention provides compounds and methods for inhibiting DNMT1 and DNMT3b2.

  这项发明涉及抑制DNA甲基转移酶亚型DNMT1和DNMT3b2。该发明提供了用于抑制DNMT1和DNMT3b2的化合物和方法。
• Tetracycline Compounds
  申请人：Chen Chi-Li

  公开号：US20120135968A1

  公开（公告）日：2012-05-31

  The present invention is directed to a compound represented by Structural Formula (I): or a pharmaceutically acceptable salt thereof. The variables for Structural Formula I are defined herein. Also described is a pharmaceutical composition comprising the compound of Structural Formula I and its therapeutic use.

  本发明涉及一种由结构式(I)表示的化合物或其药学上可接受的盐。结构式I的变量在此定义。同时还描述了包含结构式I化合物的药物组合物及其治疗用途。
• DERIVATIVES OF SOBETIROME
  申请人：Scanlan Thomas S.

  公开号：US20160244418A1

  公开（公告）日：2016-08-25

  Ester derivatives of sobetirome with enhanced CNS distribution are disclosed.

  本发明公开了具有增强中枢神经系统分布的Sobetirome的Ester衍生物。
• Tetracycline compounds
  申请人：Tetraphase Pharmaceuticals, Inc.

  公开号：US10072007B2

  公开（公告）日：2018-09-11

  The present invention is directed to a compound represented by Structural Formula (I): or a pharmaceutically acceptable salt thereof. The variables for Structural Formula I are defined herein. Also described is a pharmaceutical composition comprising the compound of Structural Formula I and its therapeutic use.

  本发明涉及一种由结构式（I）表示的化合物： 或其药学上可接受的盐。结构式 I 的变量在此定义。 还描述了一种由结构式 I 的化合物组成的药物组合物及其治疗用途。
• Kirmse, Wolfgang; Guenther, Bernd-Rainer; Knist, Johannes, Chemische Berichte, 1980, vol. 113, # 6, p. 2127 - 2139
  作者：Kirmse, Wolfgang、Guenther, Bernd-Rainer、Knist, Johannes、Kratz, Sigrid、Loosen, Karin、et al.

  DOI：——

  日期：——