ChemSpider 2D Image | 2-Methyl-2-propanyl (2-{(1R,5S)-7-[2-(4-cyano-2-fluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]non-3-yl}ethyl)carbamate | C22H31FN4O4

2-Methyl-2-propanyl (2-{(1R,5S)-7-[2-(4-cyano-2-fluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]non-3-yl}ethyl)carbamate

  • Molecular FormulaC22H31FN4O4
  • Average mass434.504 Da
  • Monoisotopic mass434.232941 Da
  • ChemSpider ID32699328
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2-{(1R,5S)-7-[2-(4-Cyano-2-fluorophénoxy)éthyl]-9-oxa-3,7-diazabicyclo[3.3.1]non-3-yl}éthyl)carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (2-{(1R,5S)-7-[2-(4-cyano-2-fluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]non-3-yl}ethyl)carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(2-{(1R,5S)-7-[2-(4-cyan-2-fluorphenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]non-3-yl}ethyl)carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[2-[(1R,5S)-7-[2-(4-cyano-2-fluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]non-3-yl]ethyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
872045-91-5 [RN]
AZD-1305
UNII:CZO834LXQM
UNII-CZO834LXQM

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

Density: 1.2±0.1 g/cm3
Boiling Point: 586.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.6±3.0 kJ/mol
Flash Point: 308.7±30.1 °C
Index of Refraction: 1.565
Molar Refractivity: 113.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.01
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 25.94
ACD/KOC (pH 7.4): 288.04
Polar Surface Area: 87 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 52.8±5.0 dyne/cm
Molar Volume: 348.7±5.0 cm3

Click to predict properties on the Chemicalize site






Advertisement