N-叔丁基特戊酰胺 | 686-96-4

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: N-叔丁基特戊酰胺
• 英文名称: N-tert-butyltrimethylacetamide
• 英文别名: N-tert-butylpivalamide；N-tert-butyl-2,2-dimethylpropanamide；N-tert-butyl-2,2-dimethylpropionamide
• CAS: 686-96-4
• 化学式: C₉H₁₉NO
• mdl: MFCD00996289
• 分子量: 157.256
• InChiKey: GFONROXQFASPMJ-UHFFFAOYSA-N

物化性质

• 熔点：
  117-118 °C
• 沸点：
  220.7±8.0 °C(Predicted)
• 密度：
  0.858±0.06 g/cm3(Predicted)
• 保留指数：
  1002

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.888
• 拓扑面积：
  29.1
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 海关编码：
  2924199090

反应信息

• 作为反应物：
  描述：

  N-叔丁基特戊酰胺 在 lithium aluminium tetrahydride 作用下， 以 二丁醚 、 乙酸乙酯 为溶剂， 反应 1.0h， 以8.7 g的产率得到N-t-butyl-2,2-dimethylpropylamine
  参考文献：
  名称：

  Conformational studies by dynamic NMR. 39. Clefts in simple acyclic organic molecules. Correlated stereodynamics of N-tert-alkylbenzylamines studied by dynamic NMR spectroscopy, x-ray diffraction, and molecular mechanics calculations

  摘要：

  In N-tert-butyl-N-neopentylbenzylamine (1), the slowing of four processes can be observed in the NMR spectrum at low temperature. The rate constant for 120-degrees rotation of the N-tert-butyl group is three times that for 180-degrees rotation of the phenyl group at all temperatures studied, suggesting correlated rotation of these groups. Barriers for the two processes specified are 6.8 and 7.1 kcal/mol, respectively, at -120-degrees-C. The barrier to interconversion of enantiomeric configurations by nitrogen inversion plus rotation is 9.2 kcal/mol at -77-degrees-C. The barrier to rotation about the tert-butyl-CH2 bond is 5.95 kcal/mol at -143-degrees-C. The anti arrangement of the t-BuNCH2-t-Bu part of the molecule greatly limits the space available for the benzyl substituent, and only one conformation about the N-benzyl bond is populated. Molecular mechanics calculations suggest that the benzyl group occupies a pocket or cleft, defined by the tert-butyl groups, undergoing several kcal/mol of repulsion and attraction from opposite directions. The barrier to rotation about the phenyl-CH2 bond is unprecedentedly high for a simple molecule but is comparable to or smaller than some found in polypeptides of rigid tertiary conformation, where concerted rotation is also a feature. Similar results obtain when either tert-butyl group is replaced by an adamantyl group to give N-(1-adamantyl)-N-neopentylbenzylamine (2) and N-tert-butyl-N-(1-adamantylmethyl)benzylamine (3). A crystal structure determination of 2 shows a conformation very close to that predicted by molecular mechanics calculations.

  DOI：

  10.1021/jo00005a016
• 作为产物：
  描述：

  三甲基乙酸 在 三溴乙酸乙酯 、 三乙胺 、 三苯基膦 作用下， 以 二氯甲烷 为溶剂， 反应 4.0h， 生成 N-叔丁基特戊酰胺
  参考文献：
  名称：

  在无酸条件下与三溴乙酸乙酯/三苯基膦进行温和而有效的将羧酸转化为酰基溴的反应

  摘要：

  在室温下，中性条件下，由羧酸与易得的三溴乙酸乙酯和三苯膦有效地制得酰溴。本方法适用于由芳族和脂族羧酸制备各种酰基溴。发现在反应条件下，芳族羧酸比脂族羧酸更具反应性。

  DOI：

  10.1016/j.tetlet.2006.06.013

文献信息

• [EN] THERMALLY STABLE VOLATILE FILM PRECURSORS<br/>[FR] PRÉCURSEURS DE FILM MINCE VOLATILS ET THERMIQUEMENT STABLES
  申请人：UNIV WAYNE STATE

  公开号：WO2010132871A1

  公开（公告）日：2010-11-18

  A precursor for the deposition of a thin film by atomic layer deposition is provided. The compound has the formula MxLy where M is a metal and L is an amidrazone-derived ligand or an amidate-derived ligand. A process of forming a thin film using the precursors is also provided.

  提供了一种用原子层沉积法沉积薄膜的前体。该化合物的化学式为MxLy，其中M是金属，L是一种来自酰胺脲衍生配体或酰胺酸衍生配体的配体。还提供了一种使用这些前体形成薄膜的过程。
• Compositions for Treatment of Cystic Fibrosis and Other Chronic Diseases
  申请人：Vertex Pharmaceuticals Incorporated

  公开号：US20150231142A1

  公开（公告）日：2015-08-20

  The present invention relates to pharmaceutical compositions comprising an inhibitor of epithelial sodium channel activity in combination with at least one ABC Transporter modulator compound of Formula A, Formula B, Formula C, or Formula D. The invention also relates to pharmaceutical formulations thereof, and to methods of using such compositions in the treatment of CFTR mediated diseases, particularly cystic fibrosis using the pharmaceutical combination compositions.

  本发明涉及含有上皮钠通道活性抑制剂与至少一种ABC转运蛋白调节剂化合物（A式、B式、C式或D式）的药物组合物。该发明还涉及这些药物配方，以及使用这些组合物治疗CFTR介导的疾病，特别是囊性纤维化的方法。
• COMPOSITIONS FOR TREATMENT OF CYSTIC FIBROSIS AND OTHER CHRONIC DISEASES
  申请人：Van Goor Fredrick F.

  公开号：US20110098311A1

  公开（公告）日：2011-04-28

  The present invention relates to pharmaceutical compositions comprising an inhibitor of epithelial sodium channel activity in combination with at least one ABC Transporter modulator compound of Formula A, Formula B, Formula C, or Formula D. The invention also relates to pharmaceutical formulations thereof, and to methods of using such compositions in the treatment of CFTR mediated diseases, particularly cystic fibrosis using the pharmaceutical combination compositions.

  本发明涉及包含上皮钠通道活性抑制剂与至少一种ABC转运蛋白调节剂化合物（A式、B式、C式或D式）的药物组合物。该发明还涉及这些药物配方，以及使用这些组合物治疗CFTR介导的疾病，特别是囊性纤维化的方法。
• THERAPEUTIC COMPOUNDS
  申请人：REGENTS OF THE UNIVERSITY OF MINNESOTA

  公开号：US20160376238A1

  公开（公告）日：2016-12-29

  The invention provides compounds of formula (I): wherein, A, C, D, X, and Y have any of the values defined in the specification, and salts thereof. The compounds are SIRT2 inhibitors and are useful for treating SIRT2 associated conditions.

  这项发明提供了式（I）的化合物： 其中，A、C、D、X 和 Y 可以取规范中定义的任何值，以及它们的盐。这些化合物是SIRT2抑制剂，可用于治疗与SIRT2相关的疾病。
• CLEAVABLE CONJUGATES OF TLR7/8 AGONIST COMPOUNDS, METHODS FOR PREPARATION, AND USES THEREOF
  申请人：Dynavax Technologies Corporation

  公开号：US20190151462A1

  公开（公告）日：2019-05-23

  The present disclosure relates to cleavable conjugates (for example, particle-based or antibody-based conjugates) of TLR7/8 agonists (for example, 1H-imidazo[4,5-c]quinoline derivatives) containing a conjugation linker, a cleavable linker, and a self-eliminating linker. The present disclosure also related to methods for preparation of the cleavable conjugates, uses thereof for stimulating an effective immune response, and uses thereof for the treatment of cancer.

  本公开涉及可切割的结合物（例如，基于颗粒或抗体的结合物），其中包含TLR7/8激动剂（例如，1H-咪唑[4,5-c]喹啉衍生物），包括结合连接物、可切割连接物和自消除连接物。本公开还涉及制备可切割结合物的方法，以及将其用于刺激有效的免疫反应和用于癌症治疗的用途。

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