ChemSpider 2D Image | 6-{[2'-(5-Oxo-2,5-dihydro-1,2,4-oxadiazol-3-yl)-4-biphenylyl]methyl}-7-propyl-4-[(3a'R,6a'S)-tetrahydrospiro[cyclohexane-1,2'-furo[3,4-d][1,3]dioxol]-4-yl][1,2,4]triazolo[1,5-a]pyrimidin-5(4H)-one | C33H34N6O6

6-{[2'-(5-Oxo-2,5-dihydro-1,2,4-oxadiazol-3-yl)-4-biphenylyl]methyl}-7-propyl-4-[(3a'R,6a'S)-tetrahydrospiro[cyclohexane-1,2'-furo[3,4-d][1,3]dioxol]-4-yl][1,2,4]triazolo[1,5-a]pyrimidin-5(4H)-one

  • Molecular FormulaC33H34N6O6
  • Average mass610.660 Da
  • Monoisotopic mass610.253967 Da
  • ChemSpider ID34958113

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidin-5(4H)-one, 6-[[2'-(2,5-dihydro-5-oxo-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-yl]methyl]-7-propyl-4-[(3a'R,6a'S)-tetrahydrospiro[cyclohexane-1,2'-furo[3,4-d][1,3]dioxol]- 4-yl]- [ACD/Index Name]
6-{[2'-(5-Oxo-2,5-dihydro-1,2,4-oxadiazol-3-yl)-4-biphenylyl]methyl}-7-propyl-4-[(3a'R,6a'S)-tetrahydrospiro[cyclohexane-1,2'-furo[3,4-d][1,3]dioxol]-4-yl][1,2,4]triazolo[1,5-a]pyrimidin-5(4H)-one [ACD/IUPAC Name]
US8592431, 374

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

Density: 1.5±0.1 g/cm3
Boiling Point: 828.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 120.4±3.0 kJ/mol
Flash Point: 455.0±37.1 °C
Index of Refraction: 1.744
Molar Refractivity: 162.0±0.5 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 126.31
ACD/KOC (pH 5.5): 888.54
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 273.34
ACD/KOC (pH 7.4): 1922.76
Polar Surface Area: 129 Å2
Polarizability: 64.2±0.5 10-24cm3
Surface Tension: 64.3±7.0 dyne/cm
Molar Volume: 400.0±7.0 cm3

Click to predict properties on the Chemicalize site


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