3,3-二甲基丁烷-1-胺盐酸盐 | 30564-98-8

• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: 3,3-二甲基丁烷-1-胺盐酸盐
• 英文名称: 3,3-dimethylbutylamine hydrochloride
• 英文别名: 3,3-Dimethylbutan-1-amine hydrochloride；3,3-dimethylbutan-1-amine;hydrochloride
• CAS: 30564-98-8
• 化学式: C₆H₁₅N*ClH
• mdl: MFCD11099509
• 分子量: 137.653
• InChiKey: CWISRCWPFJNOGM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.29
• 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：
  27.6
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 海关编码：
  2921199090

反应信息

• 作为反应物：
  描述：

  3,3-二甲基丁烷-1-胺盐酸盐 在 盐酸 、 benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate 、 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 benzyl (((((S)-1-((3,3-dimethylbutyl)amino)-4-methyl-1-oxopentan-2-yl)amino)(methoxy)phosphoryl)methyl)carbamate
  参考文献：
  名称：

  Additivity or cooperativity: Which model can predict the influence of simultaneous incorporation of two or more functionalities in a ligand molecule?

  摘要：

  Predicting how binding affinity responds to ligand structural modifications in structure-activity relationship studies (SAR) is a major challenge in medicinal chemistry. This is particularly true when two or more of these modifications are carried out simultaneously. In this study, we present binding affinity data from several series of thermolysin inhibitors in which simultaneous structural modifications were investigated to determine whether they are cooperative or additive. Data revealed that, while additivity is at work in some cases, cooperativity is more commonly demonstrated. Cooperativity and additivity were then correlated with ligand descriptors, such as the spacing and the topological features of the modified groups, in a manner that may provide guidance as to when each model should be utilized. Cooperativity was particularly associated with contiguous groups and small unbranched hydrophobic side chain. Additivity, on the other hand, was associated with moderately distant hydrophobic group combinations and side chain branching. Such correlations can improve the predictability of SAR studies and can provide a starting point for additional investigations that may lead to further significant enhancements in the current scoring functions. (C) 2014 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2014.11.056
• 作为产物：
  描述：

  3,3-二甲基丁腈 在 sodium 作用下， 以 乙醇 为溶剂， 生成 3,3-二甲基丁烷-1-胺盐酸盐
  参考文献：
  名称：

  Zhmurova,I.N.; Drach,B.S., Journal of general chemistry of the USSR, 1964, vol. 34, # 9, p. 3091 - 3095

  摘要：

  DOI：

文献信息

• [EN] TGR5 AGONISTS<br/>[FR] AGONISTES DE TGR5
  申请人：EXELIXIS INC

  公开号：WO2011071565A1

  公开（公告）日：2011-06-16

  TGR5 agonists of structural formula VIII(Q), wherein X, R1, R2, and R5 are defined in the specification, pharmaceutically acceptable salts thereof, compositions thereof, and use of the compounds and compositions for treating diseases. The invention also comprises use of the compounds in and for the manufacture of medicaments, particularly for treating diseases.

  TGR5激动剂的结构式VIII(Q)，其中X、R1、R2和R5在规范中定义，其药用盐、组合物以及用于治疗疾病的化合物和组合物的使用。该发明还包括在制药品中使用这些化合物以及用于制造药物，特别是用于治疗疾病。
• [EN] 2-AMINO, 6-PHENYL SUBSTITUTED PYRIDO [2, 3 - D] PYRIMIDINE DERIVATIVES USEFUL AS RAF KINASE INHIBITORS<br/>[FR] DÉRIVÉS DE 2-AMINO, 6-PHENYL À SUBSTITUTION PYRIDO [2, 3 - D] PYRIMIDINE UTILISÉS EN TANT QU'INHIBITEURS DE LA RAF KINASE
  申请人：LILLY CO ELI

  公开号：WO2013134243A1

  公开（公告）日：2013-09-12

  The present invention provides the compound l-(3,3-Dimethylbutyl) -3-(2-fluoro-4-methyl-5-(7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl)phenyl)urea or a pharmaceutically acceptable salt thereof, that inhibits Raf and, therefore, may be useful in treating cancer.

  本发明提供了一种化合物l-(3,3-二甲基丁基)-3-(2-氟-4-甲基-5-(7-甲基-2-(甲基氨基)吡啶[2,3-d]嘧啶-6-基)苯基)脲或其药用可接受的盐，该化合物能抑制Raf，因此可能用于治疗癌症。
• [EN] PYRROLOPYRIMIDINE AMINES AS COMPLEMENT INHIBITORS<br/>[FR] PYRROLOPYRIMIDINE AMINES EN TANT QU'INHIBITEURS DU COMPLÉMENT
  申请人：BIOCRYST PHARM INC

  公开号：WO2021202977A1

  公开（公告）日：2021-10-07

  Disclosed are compounds of formula (I), and pharmaceutically acceptable salts thereof, which are inhibitors of the complement system. Also provided are pharmaceutical compositions comprising such a compound, and methods of using the compounds and compositions in the treatment or prevention of a disease or condition characterized by aberrant complement system activity.

  本文披露了式（I）的化合物及其药用盐，这些化合物是裂解系统的抑制剂。还提供了包含这种化合物的药物组合物，以及使用这些化合物和组合物治疗或预防由异常裂解系统活动特征的疾病或状况的方法。
• Influence of Neighboring Groups on the Thermodynamics of Hydrophobic Binding: An Added Complex Facet to the Hydrophobic Effect
  作者：Nader N. Nasief、David Hangauer

  DOI：10.1021/jm401609a

  日期：2014.3.27

  proentropic in others. A remarkable enthalpy–entropy compensation relationship was also observed, reflecting the fact that the hydrophobic effect is governed by the thermodynamic status of the associated aqueous environment. This study could improve our understanding of the hydrophobic effect and may enhance our ability to design potent ligands that are capable of modulating biological processes.

  使用等温滴定量热法（ITC）对在浅疏水口袋中结合的配体侧链进行系统修饰的热力学后果进行了评估，无论是否存在相邻的配体羧酸酯基团。数据显示，羧酸盐可能会通过改变未结合状态和结合状态下水合水的H键/组织状态来显着改变这些修饰的相对热力学特征。发现该羧酸酯基团在某些情况下是前焓的，对熵的，而在另一些情况下是反焓的，对熵的。还观察到了显着的焓-熵补偿关系，这反映了疏水作用受相关水环境的热力学状态支配的事实。
• Komplexone XXVI. Über die Koordinationstendenz von N-substituierten Iminodiessigsäuren
  作者：G. Schwarzenbach、G. Anderegg、W. Schneider、H. Senn

  DOI：10.1002/hlca.19550380509

  日期：——

  Substituted iminodiacetic acids of the general formula RN(CH2-COOH)2 have been synthesized and their coordination tendency with 12 different metal cations investigated. The groups R of the 13 different complexing agents are tabulated on page 1147–1148 of this paper. Most of them carry donor atoms in such a position, that a third chelate ring may be formed when the anion of the iminodiacetic acid combines

  已合成了通式RN（CH 2 -COOH）2的取代亚氨基二乙酸，并研究了它们与12种不同金属阳离子的配位趋势。在本文的第1147-1148页中列出了13种不同络合剂的基团R。它们中的大多数携带供体原子的位置使得当亚氨基二乙酸的阴离子与金属结合时可以形成第三个螯合环。可以证明脂肪族键合的HO，CH 3 O，HS，CH 3 S，（-） S，NH 2，（-） OOC，H 2的氧，硫和氮原子NCO实际上以这种方式进行配位，从而大大提高了金属配合物的稳定性。碳酰胺基团可能通过其氧原子而不是其氮原子配位。带负电荷的硫醇硫是重金属的非常强大的供体，并且金属硫化物的溶解度对数与（-） SCH 2 CH 2的金属配合物的稳定常数对数之间存在线性关系。N（CH 2 COO （-））2。当然，三甲基铵基团降低了复合物的稳定性，但是其作用远不如预期的重要。也是NCCH 2 -N（CH 2-COO （-））2弱于金属