ChemSpider 2D Image | Dimethyl 1-{(3S,5S)-1-(2-ethylbutyl)-5-[(2-quinolinylmethyl)carbamoyl]-3-pyrrolidinyl}-1H-1,2,3-triazole-4,5-dicarboxylate | C27H34N6O5

Dimethyl 1-{(3S,5S)-1-(2-ethylbutyl)-5-[(2-quinolinylmethyl)carbamoyl]-3-pyrrolidinyl}-1H-1,2,3-triazole-4,5-dicarboxylate

  • Molecular FormulaC27H34N6O5
  • Average mass522.596 Da
  • Monoisotopic mass522.259094 Da
  • ChemSpider ID22859168

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-{(3S,5S)-1-(2-Éthylbutyl)-5-[(2-quinoléinylméthyl)carbamoyl]-3-pyrrolidinyl}-1H-1,2,3-triazole-4,5-dicarboxylate de diméthyle [French] [ACD/IUPAC Name]
1H-1,2,3-Triazole-4,5-dicarboxylic acid, 1-[(3S,5S)-1-(2-ethylbutyl)-5-[[(2-quinolinylmethyl)amino]carbonyl]-3-pyrrolidinyl]-, dimethyl ester [ACD/Index Name]
Dimethyl 1-{(3S,5S)-1-(2-ethylbutyl)-5-[(2-quinolinylmethyl)carbamoyl]-3-pyrrolidinyl}-1H-1,2,3-triazole-4,5-dicarboxylate [ACD/IUPAC Name]
Dimethyl-1-[(3S,5S)-5-[(2-chinolinylmethyl)carbamoyl]-1-(2-ethylbutyl)-3-pyrrolidinyl]-1H-1,2,3-triazol-4,5-dicarboxylat [German] [ACD/IUPAC Name]
dimethyl 1-((3S,5S)-1-(2-ethylbutyl)-5-{[(2-quinolinylmethyl)amino]carbonyl}-3-pyrrolidinyl)-1H-1,2,3-triazole-4,5-dicarboxylate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.637
Molar Refractivity: 141.5±0.5 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 4.89
ACD/KOC (pH 5.5): 57.09
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 42.28
ACD/KOC (pH 7.4): 493.25
Polar Surface Area: 129 Å2
Polarizability: 56.1±0.5 10-24cm3
Surface Tension: 50.3±7.0 dyne/cm
Molar Volume: 394.3±7.0 cm3

Click to predict properties on the Chemicalize site


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