ChemSpider 2D Image | 1-{(2S)-1-[(1R,5S)-3-(4-Chlorobenzyl)-8-azabicyclo[3.2.1]oct-8-yl]-3-hydroxy-2-butanyl}-3-(3,4,5-trimethoxyphenyl)urea | C28H38ClN3O5

1-{(2S)-1-[(1R,5S)-3-(4-Chlorobenzyl)-8-azabicyclo[3.2.1]oct-8-yl]-3-hydroxy-2-butanyl}-3-(3,4,5-trimethoxyphenyl)urea

  • Molecular FormulaC28H38ClN3O5
  • Average mass532.071 Da
  • Monoisotopic mass531.250000 Da
  • ChemSpider ID8205569

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

1-{(2S)-1-[(1R,5S)-3-(4-Chlorbenzyl)-8-azabicyclo[3.2.1]oct-8-yl]-3-hydroxy-2-butanyl}-3-(3,4,5-trimethoxyphenyl)harnstoff [German] [ACD/IUPAC Name]
1-{(2S)-1-[(1R,5S)-3-(4-Chlorobenzyl)-8-azabicyclo[3.2.1]oct-8-yl]-3-hydroxy-2-butanyl}-3-(3,4,5-trimethoxyphenyl)urea [ACD/IUPAC Name]
1-{(2S)-1-[(1R,5S)-3-(4-Chlorobenzyl)-8-azabicyclo[3.2.1]oct-8-yl]-3-hydroxy-2-butanyl}-3-(3,4,5-triméthoxyphényl)urée [French] [ACD/IUPAC Name]
Urea, N-[(1S)-1-[[(1R,5S)-3-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-8-yl]methyl]-2-hydroxypropyl]-N'-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 654.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.2±3.0 kJ/mol
Flash Point: 349.3±31.5 °C
Index of Refraction: 1.589
Molar Refractivity: 145.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 5.05
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 1.01
ACD/KOC (pH 5.5): 4.68
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 4.39
ACD/KOC (pH 7.4): 20.28
Polar Surface Area: 92 Å2
Polarizability: 57.7±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 431.4±3.0 cm3

Click to predict properties on the Chemicalize site


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