ChemSpider 2D Image | Methyl 1-[(3S,5S)-1-(4-methoxy-3-methylbenzyl)-5-{[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]carbamoyl}-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate | C28H40N6O4

Methyl 1-[(3S,5S)-1-(4-methoxy-3-methylbenzyl)-5-{[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]carbamoyl}-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate

  • Molecular FormulaC28H40N6O4
  • Average mass524.655 Da
  • Monoisotopic mass524.311096 Da
  • ChemSpider ID22859776

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1-[(3S,5S)-1-(4-Méthoxy-3-méthylbenzyl)-5-{[(1S,9aR)-octahydro-2H-quinolizin-1-ylméthyl]carbamoyl}-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H-1,2,3-Triazole-4-carboxylic acid, 1-[(3S,5S)-1-[(4-methoxy-3-methylphenyl)methyl]-5-[[[[(1S,9aR)-octahydro-2H-quinolizin-1-yl]methyl]amino]carbonyl]-3-pyrrolidinyl]-, methyl ester [ACD/Index Name]
Methyl 1-[(3S,5S)-1-(4-methoxy-3-methylbenzyl)-5-{[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]carbamoyl}-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate [ACD/IUPAC Name]
Methyl-1-[(3S,5S)-1-(4-methoxy-3-methylbenzyl)-5-{[(1S,9aR)-octahydro-2H-chinolizin-1-ylmethyl]carbamoyl}-3-pyrrolidinyl]-1H-1,2,3-triazol-4-carboxylat [German] [ACD/IUPAC Name]
methyl 1-[(3S,5S)-1-(4-methoxy-3-methylbenzyl)-5-({[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]amino}carbonyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate

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: 1.656
Molar Refractivity: 143.8±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 2.36
ACD/LogD (pH 5.5): -0.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.75
Polar Surface Area: 102 Å2
Polarizability: 57.0±0.5 10-24cm3
Surface Tension: 51.8±7.0 dyne/cm
Molar Volume: 391.5±7.0 cm3

Click to predict properties on the Chemicalize site


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