ChemSpider 2D Image | 1-{12-[(3-Hydroxy-8-azabicyclo[3.2.1]oct-8-yl)carbonyl]-9-(tetrahydro-2H-pyran-4-yl)-3,4,5,6,7,8,9,10-octahydro-1,9-benzodiazacyclododecin-1(2H)-yl}ethanone | C29H43N3O4

1-{12-[(3-Hydroxy-8-azabicyclo[3.2.1]oct-8-yl)carbonyl]-9-(tetrahydro-2H-pyran-4-yl)-3,4,5,6,7,8,9,10-octahydro-1,9-benzodiazacyclododecin-1(2H)-yl}ethanone

  • Molecular FormulaC29H43N3O4
  • Average mass497.669 Da
  • Monoisotopic mass497.325348 Da
  • ChemSpider ID77214107

More details:

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

1-{12-[(3-Hydroxy-8-azabicyclo[3.2.1]oct-8-yl)carbonyl]-9-(tetrahydro-2H-pyran-4-yl)-3,4,5,6,7,8,9,10-octahydro-1,9-benzodiazacyclododecin-1(2H)-yl}ethanon [German] [ACD/IUPAC Name]
1-{12-[(3-Hydroxy-8-azabicyclo[3.2.1]oct-8-yl)carbonyl]-9-(tetrahydro-2H-pyran-4-yl)-3,4,5,6,7,8,9,10-octahydro-1,9-benzodiazacyclododecin-1(2H)-yl}ethanone [ACD/IUPAC Name]
1-{12-[(3-Hydroxy-8-azabicyclo[3.2.1]oct-8-yl)carbonyl]-9-(tétrahydro-2H-pyran-4-yl)-3,4,5,6,7,8,9,10-octahydro-1,9-benzodiazacyclododécin-1(2H)-yl}éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[3,4,5,6,7,8,9,10-octahydro-12-[(3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl)carbonyl]-9-(tetrahydro-2H-pyran-4-yl)-1,9-benzodiazacyclododecin-1(2H)-yl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 741.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.5±3.0 kJ/mol
Flash Point: 402.3±32.9 °C
Index of Refraction: 1.569
Molar Refractivity: 139.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.55
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 21.52
ACD/KOC (pH 7.4): 167.11
Polar Surface Area: 73 Å2
Polarizability: 55.3±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 425.8±3.0 cm3

Click to predict properties on the Chemicalize site


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