ChemSpider 2D Image | rolapitant | C25H26F6N2O2

rolapitant

  • Molecular FormulaC25H26F6N2O2
  • Average mass500.477 Da
  • Monoisotopic mass500.189850 Da
  • ChemSpider ID8486772
  • 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)-8-phenyl-1,7-diazaspiro[4.5]decan-2-on [German] [ACD/IUPAC Name]
(5S,8S)-8-({(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy}methyl)-8-phenyl-1,7-diazaspiro[4.5]decan-2-one [ACD/IUPAC Name]
(5S,8S)-8-({(1R)-1-[3,5-Bis(trifluorométhyl)phényl]éthoxy}méthyl)-8-phényl-1,7-diazaspiro[4.5]décan-2-one [French] [ACD/IUPAC Name]
1,7-Diazaspiro[4.5]decan-2-one, 8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-, (5S,8S)- [ACD/Index Name]
552292-08-7 [RN]
NLE429IZUC
rolapitant [INN] [USAN]
rolapitant [French] [INN]
rolapitant [Spanish] [INN]
rolapitantum [Latin] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8882 [DBID]
  • Miscellaneous
    • Chemical Class:

      An azaspiro compound that is 1,7-diazaspiro[4.5]decan-2-one carrying additional phenyl and 1-{[3,5-bis(trifluoromethyl)phenyl]ethoxy}methyl substituents at position 8. Used (in the form of the hydroch loride hydrate) for the prevention of delayed nausea and vomiting associated with initial and repeat courses of emetogenic cancer chemotherapy. ChEBI CHEBI:90908, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:90908

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
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: 1.542
Molar Refractivity: 117.5±0.4 cm3
#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: 50 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 43.0±5.0 dyne/cm
Molar Volume: 373.4±5.0 cm3

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