N,N'-Diisopropyladipate | 42448-93-1

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: N,N'-Diisopropyladipate
• 英文别名: Adipinsaeurediisopropylamid；Adipinsaeure-isopropylamid；N,N'-di(propan-2-yl)hexanediamide
• CAS: 42448-93-1
• 化学式: C₁₂H₂₄N₂O₂
• 分子量: 228.335
• InChiKey: AEVJHXQKKKRPNJ-UHFFFAOYSA-N

物化性质

• 沸点：
  450.1±28.0 °C(Predicted)
• 密度：
  0.954±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  16
• 可旋转键数：
  7
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  58.2
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  己二酰氯 、 异丙胺 在 三乙胺 作用下， 以 乙醚 为溶剂， 生成 N,N'-Diisopropyladipate
  参考文献：
  名称：

  Variable NMR Spin−Lattice Relaxation Times in Secondary Amides:  Effect of Ramachandran Angles on Librational Dynamics

  摘要：

  Deuterium NMR spin-lattice relaxation times (T-1Z) of N-deuterated microcrystalline secondary amides vary from less than 1 s to more than 500 s at room temperature. The main motion effecting relaxation is an out-of-plane libration of the amide, as indicated by temperature-dependent line shapes and anisotropic relaxation spectra. Over 25 amides were measured; they vary with respect to side chain sterics, hydrogen bond lengths, hydrogen bond geometry, and crystal packing, The temperature-dependent deuterium line shape and anisotropic relaxation rates indicate an out-of-plane angular deflection of approximately 10 degrees; the angle is probably similar for the rapidly and slowly relaxing amides, while the apparent time constant for the motion probably varies dramatically. Deuterons in methylene groups on both sides of the amide group for caprylolactam and caprolactam also indicate an out-of-plane libration with relaxation rates faster than that of the amide deuteron, probably because the angular extent of the distortion is greater for the flanking alpha-deuteron than for the amide deuteron. Carbon relaxation measurements on lauryllactam indicate that the whole molecule librates to a comparable extent. Temperature-dependent relaxation rates for caprylolactam and caprolactam showed non-Arrhenius monotonic increases in the relaxation rates with increasing temperature, as expected for libration dynamics; furthermore the quadrupolar relaxation measurements support the assumption that the dominant spectral density contribution is above the Larmor frequency (i.e. T-1Q is longer than T-1Z). In aggregate, the data indicate that the motion effecting amide relaxation is a low-amplitude libration involving the entire molecule. Previous work on the librations of amides suggested that these librations are pronounced on the NMR time scale when the substance is near a phase transition; we report here that there is additionally a relation between the extent of libration and the structure. Comparison of the relaxation times to structures indicates that only amides with flanking alkyl groups on both sides (larger than a methyl group) exhibit extensive libration; furthermore only those amides with both flanking dihedral angles, phi {C2C1-NC(=O)} and psi {N(O=)C-C1'C-2'}, near -60 degrees (similar to+/-40 degrees) have fast spin-lattice relaxation. On the other hand, correlation between the deuterium relaxation times and hydrogen bond length nor geometry nor crystal packing was observed. Variation in the electronic structures of the conjugated amide groups was indirectly probed by measuring the chemical shift anisotropy of the amide carbonyl carbon, the deuterium quadrupolar coupling constant, and vibrational frequencies. These parameters did not vary dramatically, indicating that the electronic structure is not strongly variable; the modest variation did not correlate with deuterium relaxation rates. The chemical shift tensor elements were delta(11) = 91.4 +/- 5, delta(22) = 185 +/- 8, and delta(33) = 245 +/- 3 ppm, the quadrupolar coupling constant and its anisotropy were 203 +/- 10 kHz and 0.15 +/- 0,02, the NH stretch frequency was 3300 +/- 42 cm(-1), and the carbonyl stretch frequency was 1644 +/- 25 cm(-1). We suggest a model in which the shape of the local potential associated with flanking alkyl groups leads to "overdamping" of the amide Librational mode and generates slower (nanosecond) components in the vibrational frequency spectrum.

  DOI：

  10.1021/jp971068c

文献信息

• N-Alkylation of nitriles—I
  作者：R. Fuks

  DOI：10.1016/0040-4020(73)80156-5

  日期：1973.1

  A general synthesis of substituted amidines has been worked out starting from a nitrile compound, an alkyl halide, a Lewis acid and an amine.

  已经从腈化合物，烷基卤化物，路易斯酸和胺开始，进行了取代am的一般合成。
• [EN] PEPTIDE CONJUGATES AND METHODS OF USE<br/>[FR] CONJUGUÉS PEPTIDIQUES ET MÉTHODES D'UTILISATION
  申请人：SCRIPPS RESEARCH INST

  公开号：WO2021113535A1

  公开（公告）日：2021-06-10

  Peptide conjugates comprising a peptide selected from a peptide that modulates the PYY receptor, a peptide that modulates both the GLP-1 receptor and the GCG receptor, a peptide that modulates both the GLP-1 receptor and the GIP receptor, and a peptide that modulates the GLP-1 receptor; and a staple attached to the peptide at a first amino acid and a second amino acid are disclosed herein. Also provided are peptide conjugates comprising prolactin-releasing peptide. The peptide conjugates may be used for treating conditions such as obesity. Further provided are stapled prolactin-releasing peptide.

  本文披露了包括以下内容的肽共轭物：选择自可调节PYY受体的肽、可调节GLP-1受体和GCG受体的肽、可调节GLP-1受体和GIP受体的肽、以及可调节GLP-1受体的肽；以及连接到肽的稳定剂，在第一个氨基酸和第二个氨基酸处连接。还提供了包括催乳素释放肽的肽共轭物。这些肽共轭物可用于治疗肥胖等疾病。此外，还提供了稳定的催乳素释放肽。
• [EN] LONG-ACTING DUAL GIP/GLP-1 PEPTIDE CONJUGATES AND METHODS OF USE<br/>[FR] CONJUGUÉS PEPTIDIQUES DOUBLE GIP/GLP-1 À ACTION PROLONGÉE ET PROCÉDÉS D'UTILISATION
  申请人：SCRIPPS RESEARCH INST

  公开号：WO2022257979A1

  公开（公告）日：2022-12-15

  Provided herein are peptides and peptide conjugates comprising a dual glucose-dependent insulinotropic polypeptide (GIP) and GLP-1 receptor agonist. The peptides may be used for blood glucose management and treating conditions such as diabetes, obesity, non-alcoholic fatty liver disease (NAFLD), and non-alcoholic steatohepatitis (NASH).

  本文提供了含有双重葡萄糖依赖性胰岛素促泌肽（GIP）和GLP-1受体激动剂的肽和肽共轭物。这些肽可以用于血糖管理和治疗糖尿病、肥胖症、非酒精性脂肪肝病（NAFLD）和非酒精性脂肪性肝炎（NASH）等疾病。
• HMGB1 EXPRESSION AND PROTECTIVE ROLE OF SEMAPIMOD IN NEC
  申请人：Zamora Ruben

  公开号：US20070282005A1

  公开（公告）日：2007-12-06

  Methods are described, which include the administration of semapimod or guanylhydrazone containing compounds, salt thereof, or a combination of the compound and a salt thereof for the inhibition, treatment, and/or prevention of any of NEC, a condition associated with the release of HMGB1, a condition associated with the release of iNOS protein, a condition associated with the release of Bax protein, a condition associated with the release of Bad protein, a condition associated with the release of COX-2 protein, or a condition associated with the release of RAGE, or a combination thereof to a subject in need thereof.
• GUANYLHYDRAZONE COMPOUNDS, COMPOSITIONS, METHODS OF MAKING AND USING
  申请人：SIELECKI-DZURDZ M. THAIS

  公开号：US20080070959A1

  公开（公告）日：2008-03-20

  The present invention relates to compounds having the formula: salts thereof; compositions comprising one or more of the compounds and/or salts thereof; methods of using; and methods of making.