ChemSpider 2D Image | 4-(1,2-Benzothiazol-3-yl)-1-{[(1R,2R)-2-{[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]methyl}cyclohexyl]methyl}piperazin-1-ium | C28H37N4O2S

4-(1,2-Benzothiazol-3-yl)-1-{[(1R,2R)-2-{[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-4-yl]methyl}cyclohexyl]methyl}piperazin-1-ium

  • Molecular FormulaC28H37N4O2S
  • Average mass493.683 Da
  • Monoisotopic mass493.263184 Da
  • ChemSpider ID28533288

  • Charge - Charge

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

4-(1,2-Benzothiazol-3-yl)-1-{[(1R,2R)-2-{[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-4-yl]methyl}cyclohexyl]methyl}piperazin-1-ium [German] [ACD/IUPAC Name]
4-(1,2-Benzothiazol-3-yl)-1-{[(1R,2R)-2-{[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-4-yl]methyl}cyclohexyl]methyl}piperazin-1-ium [ACD/IUPAC Name]
4-(1,2-Benzothiazol-3-yl)-1-{[(1R,2R)-2-{[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]déc-4-yl]méthyl}cyclohexyl]méthyl}pipérazin-1-ium [French] [ACD/IUPAC Name]
4,7-Methano-1H-isoindole-1,3(2H)-dione, 2-[[(1R,2R)-2-[[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]methyl]cyclohexyl]methyl]hexahydro-, conjugate monoacid, (3aR,4S,7R,7aS)- [ACD/Index Name]
4-(1,2-benzothiazol-3-yl)-1-{[(1R,2R)-2-{[(3aR,4S,7R,7aS)-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl]methyl}cyclohexyl]methyl}piperazin-1-ium
lurasidone cation
lurasidone(1+)

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

Density:
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:
Molar Refractivity:
#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: 86 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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