Found 246 results

Search term: MF = 'C_{27}H_{27}BrN_{4}O_{3}'
ChemSpider 2D Image | N-({(2R,4S,5R)-5-[6-(2-Bromophenyl)-2-methyl-4-pyrimidinyl]-1-azabicyclo[2.2.2]oct-2-yl}methyl)-1,3-benzodioxole-5-carboxamide | C27H27BrN4O3

N-({(2R,4S,5R)-5-[6-(2-Bromophenyl)-2-methyl-4-pyrimidinyl]-1-azabicyclo[2.2.2]oct-2-yl}methyl)-1,3-benzodioxole-5-carboxamide

  • Molecular FormulaC27H27BrN4O3
  • Average mass535.432 Da
  • Monoisotopic mass534.126648 Da
  • ChemSpider ID21382058

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1,3-Benzodioxole-5-carboxamide, N-[[(2R,4S,5R)-5-[6-(2-bromophenyl)-2-methyl-4-pyrimidinyl]-1-azabicyclo[2.2.2]oct-2-yl]methyl]- [ACD/Index Name]
N-({(2R,4S,5R)-5-[6-(2-Bromophenyl)-2-methyl-4-pyrimidinyl]-1-azabicyclo[2.2.2]oct-2-yl}methyl)-1,3-benzodioxole-5-carboxamide [ACD/IUPAC Name]
N-({(2R,4S,5R)-5-[6-(2-Bromophényl)-2-méthyl-4-pyrimidinyl]-1-azabicyclo[2.2.2]oct-2-yl}méthyl)-1,3-benzodioxole-5-carboxamide [French] [ACD/IUPAC Name]
N-({(2R,4S,5R)-5-[6-(2-Bromphenyl)-2-methyl-4-pyrimidinyl]-1-azabicyclo[2.2.2]oct-2-yl}methyl)-1,3-benzodioxol-5-carboxamid [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 666.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.0±3.0 kJ/mol
Flash Point: 356.8±31.5 °C
Index of Refraction: 1.692
Molar Refractivity: 135.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 0.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.89
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 20.63
ACD/KOC (pH 7.4): 197.99
Polar Surface Area: 77 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 73.0±5.0 dyne/cm
Molar Volume: 353.4±5.0 cm3

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