ChemSpider 2D Image | (5S,8S)-8-({(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy}methyl)-2-oxo-8-phenyl-1-aza-7-azoniaspiro[4.5]decane | C25H27F6N2O2

(5S,8S)-8-({(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy}methyl)-2-oxo-8-phenyl-1-aza-7-azoniaspiro[4.5]decane

  • Molecular FormulaC25H27F6N2O2
  • Average mass501.484 Da
  • Monoisotopic mass501.197113 Da
  • ChemSpider ID58164125

  • Charge - Charge

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(5S,8S)-8-({(1R)-1-[3,5-Bis(trifluormethyl)phenyl]ethoxy}methyl)-2-oxo-8-phenyl-1-aza-7-azoniaspiro[4.5]decan [German] [ACD/IUPAC Name]
(5S,8S)-8-({(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy}methyl)-2-oxo-8-phenyl-1-aza-7-azoniaspiro[4.5]decane [ACD/IUPAC Name]
(5S,8S)-8-({(1R)-1-[3,5-Bis(trifluorométhyl)phényl]éthoxy}méthyl)-2-oxo-8-phényl-1-aza-7-azoniaspiro[4.5]décane [French] [ACD/IUPAC Name]
1,7-Diazaspiro[4.5]decan-2-one, 8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-, conjugate monoacid, (5S,8S)- [ACD/Index Name]
(5S,8S)-8-({(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}methyl)-2-oxo-8-phenyl-1,7-diazaspiro[4.5]decan-7-ium
rolapitant cation
rolapitant(1+)
rolapitant(1+)olapitant cation
  • Miscellaneous

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

Density:
Boiling Point: 523.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 270.4±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 13.57
ACD/KOC (pH 5.5): 45.61
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 691.72
ACD/KOC (pH 7.4): 2325.26
Polar Surface Area: 55 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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