ChemSpider 2D Image | (1R,2S,9R)-11-[6-Isopropyl-2-(trifluoromethyl)-4-pyrimidinyl]-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one | C19H25F3N4O

(1R,2S,9R)-11-[6-Isopropyl-2-(trifluoromethyl)-4-pyrimidinyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

  • Molecular FormulaC19H25F3N4O
  • Average mass382.423 Da
  • Monoisotopic mass382.198059 Da
  • ChemSpider ID58202018

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R,2S,9R)-11-[6-Isopropyl-2-(trifluormethyl)-4-pyrimidinyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-on [German] [ACD/IUPAC Name]
(1R,2S,9R)-11-[6-Isopropyl-2-(trifluoromethyl)-4-pyrimidinyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one [ACD/IUPAC Name]
(1R,2S,9R)-11-[6-Isopropyl-2-(trifluorométhyl)-4-pyrimidinyl]-7,11-diazatricyclo[7.3.1.02,7]tridécan-6-one [French] [ACD/IUPAC Name]
1,5-Methano-8H-pyrido[1,2-a][1,5]diazocin-8-one, decahydro-3-[6-(1-methylethyl)-2-(trifluoromethyl)-4-pyrimidinyl]-, (1R,5R,11aS)- [ACD/Index Name]
(1S,5R,11aS)-3-[6-isopropyl-2-(trifluoromethyl)pyrimidin-4-yl]decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

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

Density: 1.3±0.1 g/cm3
Boiling Point: 469.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 237.9±28.7 °C
Index of Refraction: 1.557
Molar Refractivity: 93.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.53
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 44.25
ACD/KOC (pH 5.5): 502.90
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 51.19
ACD/KOC (pH 7.4): 581.85
Polar Surface Area: 49 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 50.5±5.0 dyne/cm
Molar Volume: 291.6±5.0 cm3

Click to predict properties on the Chemicalize site


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