ChemSpider 2D Image | 3-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)bicyclo[2.2.2]oct-1-yl]propanoic acid | C22H32N4O4

3-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)bicyclo[2.2.2]oct-1-yl]propanoic acid

  • Molecular FormulaC22H32N4O4
  • Average mass416.514 Da
  • Monoisotopic mass416.242371 Da
  • ChemSpider ID23277252

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

3-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)bicyclo[2.2.2]oct-1-yl]propanoic acid [ACD/IUPAC Name]
3-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)bicyclo[2.2.2]oct-1-yl]propansäure [German] [ACD/IUPAC Name]
Acide 3-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tétrahydro-1H-purin-8-yl)bicyclo[2.2.2]oct-1-yl]propanoïque [French] [ACD/IUPAC Name]
Bicyclo[2.2.2]octane-1-propanoic acid, 4-(2,3,6,9-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)- [ACD/Index Name]
3-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-bicyclo[2.2.2]oct-1-yl]-propionic acid
CHEMBL386974

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

Density: 1.3±0.1 g/cm3
Boiling Point: 665.3±51.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.8±3.0 kJ/mol
Flash Point: 356.2±30.4 °C
Index of Refraction: 1.588
Molar Refractivity: 110.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 21.06
ACD/KOC (pH 5.5): 187.00
ACD/LogD (pH 7.4): 0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.98
Polar Surface Area: 107 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 59.3±3.0 dyne/cm
Molar Volume: 327.0±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement