1-(2-Mercapto-ethyl)-3-(5-methyl-hexanoyl)-urea | 64847-69-4

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机碳酸及其衍生物
• 英文名称: 1-(2-Mercapto-ethyl)-3-(5-methyl-hexanoyl)-urea
• 英文别名: 5-Methyl-N-[(2-sulfanylethyl)carbamoyl]hexanamide；5-methyl-N-(2-sulfanylethylcarbamoyl)hexanamide
• CAS: 64847-69-4
• 化学式: C₁₀H₂₀N₂O₂S
• 分子量: 232.347
• InChiKey: GWOOQRXJEBSORL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  15
• 可旋转键数：
  6
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  59.2
• 氢给体数：
  3
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1-Phenyl-3-(mercaptoacetyl)urea 、 1-(2-Mercapto-ethyl)-3-(5-methyl-hexanoyl)-urea 生成 2-[[2-oxo-2-(phenylcarbamoylamino)ethyl]disulfanyl]-N-(phenylcarbamoyl)acetamide
  参考文献：
  名称：

  ENDO TADASHI; TAJIMA KOKI; YAMASHITA MINORU; ITO MASATO M.; NISHIDA JUN-I+, J. CHEM. SOC. CHEM. COMMUN.,(1986) N 21, 1561-1562

  摘要：

  DOI：

文献信息

• Control of the degree of molecular recognition by shape-specific weak interactions between nonpolar groups
  作者：Tadashi Endo、Koki Tajima、Minoru Yamashita、Masato M. Ito、Jun-ichiro Nishida、Toshikazu Ogikubo

  DOI：10.1039/c39860001561

  日期：——

  pair of associating thiols [(1) and (2)], each having a phenyl or a hexyl group (R = n-C6H13, i-C6H13, cyclo-C6H11), it has been shown that the order of the selectivity [a measure of the degree of the recognition between (1) and (2)] for R (i.e.,n-C6H13-C6H13 >cyclo-C6H11) depends upon the strength of the phenyl–R interactions.

  在氧化各自具有苯基或己基的一对缔合硫醇[（1）和（2）]时（R ＝ nC 6 H 13，iC 6 H 13，环C 6 H 11）。表明，选择性的顺序[（间的识别的程度的量度1）和（2）]为R（即，NC 6 H ^ 13 - c ^ 6 ħ 13 >环-C 6 H ^ 11）取决于苯基-R相互作用的强度。
• Isago, Takashi; Endo, Tadashi, Journal of the Chemical Society. Perkin transactions II, 1992, # 3, p. 383 - 386
  作者：Isago, Takashi、Endo, Tadashi

  DOI：——

  日期：——
• ENDO TADASHI; TAJIMA KOKI; YAMASHITA MINORU; ITO MASATO M.; NISHIDA JUN-I+, J. CHEM. SOC. CHEM. COMMUN.,(1986) N 21, 1561-1562
  作者：ENDO TADASHI、 TAJIMA KOKI、 YAMASHITA MINORU、 ITO MASATO M.、 NISHIDA JUN-I+

  DOI：——

  日期：——
• A novel parameter (S 1) for three-dimensional shape similarity between groups: correlation with molecular recognition and biological activity
  作者：Jun-ichi Kato、Masato M. Ito、Miho Tsuyuki、Shoji Skimizu、Yoshikatsu Kainami、Takashi Inakuma、Harumitsu Matsuoka、Takashi Isago、Koki Tajima、Tadashi Endo

  DOI：10.1039/p29910000131

  日期：——

  A new parameter (S1) representing the three-dimensional shape similarity between groups is defined as the degree of a maximal overlap between a pair of groups located within a three-dimensional grid. S1, which ranges from 0 to 1, has been calculated for 105 pairs of groups including straight-chain (C1-C6), branched (C4-C6), and cyclic alkyl groups, and a phenyl group. A close relationship has been found to exist between S1 and (i) the degree of the discrimination between groups by a given group in the oxidation of a pair of associating thiols and (ii) relative biological activity (i.e., effect on cat blood pressure) of a homologous series of benzilic esters.