ChemSpider 2D Image | (1R,2R,6R,7S)-4-{[(1R,2S)-2-{[4-(1,2-Benzothiazol-3-yl)-1-piperazinyl]methyl}cyclohexyl]methyl}-4-azatricyclo[5.2.1.0~2,6~]decane-3,5-dione | C28H36N4O2S

(1R,2R,6R,7S)-4-{[(1R,2S)-2-{[4-(1,2-Benzothiazol-3-yl)-1-piperazinyl]methyl}cyclohexyl]methyl}-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

  • Molecular FormulaC28H36N4O2S
  • Average mass492.676 Da
  • Monoisotopic mass492.255890 Da
  • ChemSpider ID114642382

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1R,2R,6R,7S)-4-{[(1R,2S)-2-{[4-(1,2-Benzothiazol-3-yl)-1-piperazinyl]methyl}cyclohexyl]methyl}-4-azatricyclo[5.2.1.02,6]decan-3,5-dion [German] [ACD/IUPAC Name]
(1R,2R,6R,7S)-4-{[(1R,2S)-2-{[4-(1,2-Benzothiazol-3-yl)-1-piperazinyl]methyl}cyclohexyl]methyl}-4-azatricyclo[5.2.1.02,6]decane-3,5-dione [ACD/IUPAC Name]
(1R,2R,6R,7S)-4-{[(1R,2S)-2-{[4-(1,2-Benzothiazol-3-yl)-1-pipérazinyl]méthyl}cyclohexyl]méthyl}-4-azatricyclo[5.2.1.02,6]décane-3,5-dione [French] [ACD/IUPAC Name]
4,7-Methano-1H-isoindole-1,3(2H)-dione, 2-[[(1R,2S)-2-[[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]methyl]cyclohexyl]methyl]hexahydro-, (3aR,4R,7S,7aR)- [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: 623.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.3±3.0 kJ/mol
Flash Point: 330.8±31.5 °C
Index of Refraction: 1.637
Molar Refractivity: 138.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 5.08
ACD/KOC (pH 5.5): 18.73
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 372.75
ACD/KOC (pH 7.4): 1373.78
Polar Surface Area: 85 Å2
Polarizability: 55.0±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 386.8±3.0 cm3

Click to predict properties on the Chemicalize site


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