ChemSpider 2D Image | (3-endo)-8-(3-{[4-Methyl-5-(4-methyl-1,3-oxazol-5-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}propyl)-3-[4-(2-methyl-2-propanyl)phenyl]-8-azabicyclo[3.2.1]octane | C27H37N5OS

(3-endo)-8-(3-{[4-Methyl-5-(4-methyl-1,3-oxazol-5-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}propyl)-3-[4-(2-methyl-2-propanyl)phenyl]-8-azabicyclo[3.2.1]octane

  • Molecular FormulaC27H37N5OS
  • Average mass479.681 Da
  • Monoisotopic mass479.271881 Da
  • ChemSpider ID26366906

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3-endo)-8-(3-{[4-Methyl-5-(4-methyl-1,3-oxazol-5-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}propyl)-3-[4-(2-methyl-2-propanyl)phenyl]-8-azabicyclo[3.2.1]octan [German] [ACD/IUPAC Name]
(3-endo)-8-(3-{[4-Methyl-5-(4-methyl-1,3-oxazol-5-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}propyl)-3-[4-(2-methyl-2-propanyl)phenyl]-8-azabicyclo[3.2.1]octane [ACD/IUPAC Name]
(3-endo)-8-(3-{[4-Méthyl-5-(4-méthyl-1,3-oxazol-5-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}propyl)-3-[4-(2-méthyl-2-propanyl)phényl]-8-azabicyclo[3.2.1]octane [French] [ACD/IUPAC Name]
8-Azabicyclo[3.2.1]octane, 3-[4-(1,1-dimethylethyl)phenyl]-8-[3-[[4-methyl-5-(4-methyl-5-oxazolyl)-4H-1,2,4-triazol-3-yl]thio]propyl]-, (3-endo) [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 644.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.1±3.0 kJ/mol
Flash Point: 343.8±34.3 °C
Index of Refraction: 1.655
Molar Refractivity: 140.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.05
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 7.70
ACD/KOC (pH 5.5): 19.77
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 11.93
ACD/KOC (pH 7.4): 30.64
Polar Surface Area: 85 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 46.3±7.0 dyne/cm
Molar Volume: 381.9±7.0 cm3

Click to predict properties on the Chemicalize site


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