ChemSpider 2D Image | 1-[(1R,14S)-3-[(1-Cyclohexyl-3-azetidinyl)carbonyl]-17-(2-pyridinylmethyl)-3,11,17-triazatricyclo[12.2.1.0~5,10~]heptadeca-5,7,9-trien-11-yl]ethanone | C32H43N5O2

1-[(1R,14S)-3-[(1-Cyclohexyl-3-azetidinyl)carbonyl]-17-(2-pyridinylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone

  • Molecular FormulaC32H43N5O2
  • Average mass529.716 Da
  • Monoisotopic mass529.341675 Da
  • ChemSpider ID77211095

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-[(1R,14S)-3-[(1-Cyclohexyl-3-azetidinyl)carbonyl]-17-(2-pyridinylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanon [German] [ACD/IUPAC Name]
1-[(1R,14S)-3-[(1-Cyclohexyl-3-azetidinyl)carbonyl]-17-(2-pyridinylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone [ACD/IUPAC Name]
1-[(1R,14S)-3-[(1-Cyclohexyl-3-azétidinyl)carbonyl]-17-(2-pyridinylméthyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadéca-5,7,9-trién-11-yl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[(4S,7R)-9-[(1-cyclohexyl-3-azetidinyl)carbonyl]-3,4,5,6,7,8,9,10-octahydro-15-(2-pyridinylmethyl)-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: 1.598
Molar Refractivity: 152.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 3.56
ACD/LogD (pH 5.5): -0.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.11
ACD/BCF (pH 7.4): 1.12
ACD/KOC (pH 7.4): 8.02
Polar Surface Area: 60 Å2
Polarizability: 60.4±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 446.9±3.0 cm3

Click to predict properties on the Chemicalize site


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