ChemSpider 2D Image | 1-[(1R,14S)-11-Acetyl-17-benzyl-3,11,17-triazatricyclo[12.2.1.0~5,10~]heptadeca-5,7,9-trien-3-yl]-2-[4-(1-pyrrolidinylmethyl)phenoxy]ethanone | C36H44N4O3

1-[(1R,14S)-11-Acetyl-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[4-(1-pyrrolidinylmethyl)phenoxy]ethanone

  • Molecular FormulaC36H44N4O3
  • Average mass580.760 Da
  • Monoisotopic mass580.341370 Da
  • ChemSpider ID77212105

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-[(1R,14S)-11-Acetyl-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[4-(1-pyrrolidinylmethyl)phenoxy]ethanon [German] [ACD/IUPAC Name]
1-[(1R,14S)-11-Acetyl-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[4-(1-pyrrolidinylmethyl)phenoxy]ethanone [ACD/IUPAC Name]
1-[(1R,14S)-11-Acétyl-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadéca-5,7,9-trién-3-yl]-2-[4-(1-pyrrolidinylméthyl)phénoxy]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[(4S,7R)-1-acetyl-1,3,4,5,6,7,8,10-octahydro-15-(phenylmethyl)-4,7-imino-1,9-benzodiazacyclododecin-9(2H)-yl]-2-[4-(1-pyrrolidinylmethyl)phenoxy]- [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: 776.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 113.0±3.0 kJ/mol
Flash Point: 423.2±32.9 °C
Index of Refraction: 1.602
Molar Refractivity: 169.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 0.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.56
Polar Surface Area: 56 Å2
Polarizability: 67.0±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 492.5±3.0 cm3

Click to predict properties on the Chemicalize site


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