ChemSpider 2D Image | 1-{(1S,14R)-17-(4-Chlorobenzyl)-3-[(5-methyl-2-pyrazinyl)carbonyl]-3,11,17-triazatricyclo[12.2.1.0~5,10~]heptadeca-5,7,9-trien-11-yl}ethanone | C29H32ClN5O2

1-{(1S,14R)-17-(4-Chlorobenzyl)-3-[(5-methyl-2-pyrazinyl)carbonyl]-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl}ethanone

  • Molecular FormulaC29H32ClN5O2
  • Average mass518.050 Da
  • Monoisotopic mass517.224426 Da
  • ChemSpider ID77211194

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-{(1S,14R)-17-(4-Chlorbenzyl)-3-[(5-methyl-2-pyrazinyl)carbonyl]-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl}ethanon [German] [ACD/IUPAC Name]
1-{(1S,14R)-17-(4-Chlorobenzyl)-3-[(5-methyl-2-pyrazinyl)carbonyl]-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl}ethanone [ACD/IUPAC Name]
1-{(1S,14R)-17-(4-Chlorobenzyl)-3-[(5-méthyl-2-pyrazinyl)carbonyl]-3,11,17-triazatricyclo[12.2.1.05,10]heptadéca-5,7,9-trién-11-yl}éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[(4R,7S)-15-[(4-chlorophenyl)methyl]-3,4,5,6,7,8,9,10-octahydro-9-[(5-methyl-2-pyrazinyl)carbonyl]-4,7-imino-1,9-benzodiazacyclododecin-1(2H)-yl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 730.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.7±3.0 kJ/mol
Flash Point: 395.8±32.9 °C
Index of Refraction: 1.610
Molar Refractivity: 144.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.87
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 13.86
ACD/KOC (pH 7.4): 95.57
Polar Surface Area: 70 Å2
Polarizability: 57.1±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 415.9±3.0 cm3

Click to predict properties on the Chemicalize site


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