3-iso-propylbenzylamine | 110207-94-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-iso-propylbenzylamine
• 英文别名: (3-isopropylphenyl)methanamine；3-Isopropylbenzylamine；(3-propan-2-ylphenyl)methanamine
• CAS: 110207-94-8
• 化学式: C₁₀H₁₅N
• mdl: MFCD19541078
• 分子量: 149.236
• InChiKey: UMGGFLATENTNHY-UHFFFAOYSA-N

物化性质

• 沸点：
  224.5±9.0 °C(Predicted)
• 密度：
  0.935±0.06 g/cm3(Predicted)

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：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  26
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 危险类别：
  8
• 危险性防范说明：
  P260,P264,P271,P280,P301+P330+P331,P303+P361+P353,P304+P340,P305+P351+P338,P310,P363,P403+P233,P405,P501
• 危险品运输编号：
  2735
• 危险性描述：
  H335,H314
• 包装等级：
  III

反应信息

• 作为反应物：
  描述：

  3-iso-propylbenzylamine 在 吡啶 、 三氟乙酸 作用下， 以 二氯甲烷 、 异丙醇 为溶剂， 反应 18.0h， 生成 (2S,3S)-3-amino-1-((3-isopropylbenzyl)amino)-4-phenylbutan-2-ol
  参考文献：
  名称：

  发现具有独特作用机制的多功能抗阿尔茨海默病药物，包括抑制丁酰胆碱酯酶和 γ-氨基丁酸转运蛋白

  摘要：

  寻找有效的抗阿尔茨海默氏症药物非常具有挑战性；然而，多功能配体策略可能是治疗这种复杂疾病的有希望的解决方案。我们在此介绍了新型羟乙胺衍生物的设计、合成和生物学评估，这些衍生物具有以前从未报道过的独特、多种特性。最初的作用机制结合了对疾病修饰靶标的抑制活性：β-分泌酶 (BACE1) 和淀粉样蛋白 β (Aβ) 聚集，以及对与症状缓解相关的靶标的影响 - 抑制丁酰胆碱酯酶 (BuChE) 和γ-氨基丁酸酸转运蛋白 (GAT)。在获得的分子中，化合物36表现出最平衡和最广泛的活性谱（ee AChE IC50  = 2.86 μM；eq BuChE IC 50  = 60 nM；h BuChE IC 50  = 20 nM；h BACE1 IC 50  = 5.9 μM；10 μM 时对 Aβ 聚集的抑制 = 57.9%；m GAT1 IC 50  = 10.96 μM；和m GAT2 IC 50

  DOI：

  10.1016/j.ejmech.2021.113397
• 作为产物：
  描述：

  3-异丙基苯酚 在 吡啶 、 三乙基硅烷 、 sodium tetrahydroborate 、 四(三苯基膦)钯 、 nickel(II) chloride hexahydrate 、 三乙胺 、 三氟乙酸 作用下， 以 甲醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 3.0h， 生成 3-iso-propylbenzylamine
  参考文献：
  名称：

  Highly potent macrocyclic BACE-1 inhibitors incorporating a hydroxyethylamine core: Design, synthesis and X-ray crystal structures of enzyme inhibitor complexes

  摘要：

  A series of P1-P3 linked macrocyclic BACE-1 inhibitors containing a hydroxyethylamine (HEA) isostere scaffold has been synthesized. All inhibitors comprise a toluene or N-phenylmethanesulfonamide P2 moiety. Excellent BACE-1 potencies, both in enzymatic and cell-based assays, were observed in this series of target compounds, with the best candidates displaying cell-based IC50 values in the low nanomolar range. As an attempt to improve potency, a phenyl substituent aiming at the S3 subpocket was introduced in the macrocyclic ring. X-ray analyzes were performed on selected compounds, and enzyme-inhibitor interactions are discussed. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2012.05.039

文献信息

• SUBSTITUTED BRIDGED UREA ANALOGS AS SIRTUIN MODULATORS
  申请人：GLAXOSMITHKLINE LLC

  公开号：US20150152108A1

  公开（公告）日：2015-06-04

  The present invention relates to novel substituted bridged urea compounds, corresponding related analogs, pharmaceutical compositions and methods of use thereof. Sirtuin-modulating compounds of the present invention may be used for increasing the lifespan of a cell, and treating and/or preventing a wide variety of diseases and disorders, which include, but are not limited to, for example, diseases or disorders related to aging or stress, diabetes, obesity, neurodegenerative diseases, cardiovascular disease, blood clotting disorders, inflammation, cancer, and/or flushing as well as diseases or disorders that would benefit from increased mitochondrial activity. The present invention also related to compositions comprising a sirtuin-modulating compound in combination with another therapeutic agent.

  本发明涉及新型取代桥式脲化合物，相应的相关类似物，药物组合物以及其使用方法。本发明的抑制素调节化合物可用于延长细胞寿命，并治疗和/或预防各种疾病和疾病，包括但不限于与衰老或压力、糖尿病、肥胖、神经退行性疾病、心血管疾病、血液凝块疾病、炎症、癌症和/或潮红有关的疾病或疾病，以及那些会受益于增加线粒体活性的疾病或疾病。本发明还涉及包含抑制素调节化合物与另一治疗剂组合的组合物。
• THIAZOLYL-DIHYDRO-CHINAZOLINE
  申请人：Brandl Trixi

  公开号：US20070238746A1

  公开（公告）日：2007-10-11

  Disclosed are compounds of general formula (I), wherein the groups A, R 1 , R 2 , R a and R b have the meanings given in the claims and specification, the tautomers, racemates, enantiomers, diastereomers and the mixtures thereof, and optionally the pharmacologically acceptable acid addition salts, solvates and hydrates thereof, and processes for preparing these thiazolyl-dihydro-quinazolines and the use thereof as pharmaceutical compositions.

  揭示了一般式(I)的化合物， 其中，基团A，R1，R2，Ra和Rb具有权利要求和说明中给定的含义，其互变异构体，拉克酸盐，对映体，非对映体和它们的混合物，以及可选择的药理学上可接受的酸加盐，溶剂合物和水合物，以及制备这些噻唑基-二氢喹唑啉并将其用作药物组合物的方法。
• THIAZOLYL-DIHYDRO-INDAZOLE
  申请人：Maier Udo

  公开号：US20070259855A1

  公开（公告）日：2007-11-08

  Disclosed are compounds of general formula (I), wherein the groups R 1 , R 2 , R a and R b have the meanings given in the claims and specification, the tautomers, racemates, enantiomers, diastereomers and the mixtures thereof, and optionally the pharmacologically acceptable acid addition salts, solvates and hydrates thereof, and processes for preparing these thiazolyl-dihydro-indazoles and the use thereof as pharmaceutical compositions.

  揭示了一般式(I)的化合物， 其中基团R1、R2、Ra和Rb具有权利要求和说明中给定的含义，其互变异构体、消旋体、对映体、非对映异构体及其混合物，以及可选择的药理学上可接受的酸加盐、溶剂化合物和水合物，以及制备这些噻唑基二氢吲唑烷并将其用作药物组合物的方法。
• Macrocyclic Compounds Useful as Bace Inhibitors
  申请人：Betschart Claudia

  公开号：US20080132477A1

  公开（公告）日：2008-06-05

  The invention relates to novel macrocyclic compounds of the formula (I), in which all of the variables are as defined in the specification, the number of ring atoms included in the macrocyclic ring being 14, 15, 16 or 17, in free base form or in acid addition salt form, to their preparation, to their use as medicaments and to medicaments comprising them.

  本发明涉及具有公式(I)的新型大环化合物，其中所有变量如说明书中所定义，大环环中包含的环原子数为14、15、16或17，以自由碱形式或酸加成盐形式存在，以及它们的制备方法、作为药物的使用以及包含它们的药物。
• 12-EPI PLEUROMUTILINS
  申请人：NABRIVA THERAPEUTICS AG

  公开号：US20160332963A1

  公开（公告）日：2016-11-17

  A compound selected from 14-O-[((Alkyl-, cycloalkyl-, heterocycloalkyl-, heteoroaryl-, or aryl)-sulfanyl)-acetyl]-12-epi-mutilins, or 14-O-[((Alkyl-, cycloalkyl-, heterocycloalkyl-, heteoroaryl-, or aryl)-oxy)-acetyl]-12-epi-mutilins, wherein 12-epi-mutilin is characterized in that the mutilin ring at position 12 is substituted by two substituents, the first substituent at position 12 of the mutilin ring is a methyl group which methyl group has the inverse stereochemistry compared with the stereochemistry of the methyl group at position 12 of the naturally occurring pleuromutilin ring, the second substituent at position 12 of the mutilin ring is a hydrocarbon group comprising at least one nitrogen atom and all other substituents of the mutilin ring having the same stereochemistry compared with the stereochemistry of the substituents at the corresponding positions in the naturally occurring pleuromutilin ring; optionally in the form of a salt and/or solvate, wherein the naturally occurring pleuromutilin is of formula processes for the preparation of such compounds and their use as pharmaceuticals.

  从14-O-[((烷基、环烷基、杂环烷基、杂环芳基或芳基)-硫基)-乙酰基]-12-epi-木替林，或14-O-[((烷基、环烷基、杂环烷基、杂环芳基或芳基)-氧基)-乙酰基]-12-epi-木替林中选择的一种化合物，其中12-epi-木替林的特征在于木替林环在位置12被两个取代基取代，木替林环在位置12的第一个取代基是一个甲基基团，该甲基基团的立体化学与天然存在的普鲁木替林环在位置12的甲基基团的立体化学相反，木替林环在位置12的第二个取代基是一个含有至少一个氮原子的碳氢基团，木替林环的所有其他取代基与天然存在的普鲁木替林环中相应位置的取代基的立体化学相同；可选地以盐和/或溶剂的形式存在，其中天然存在的普鲁木替林的化学式为 制备这类化合物的方法以及它们作为药物的用途。