ChemSpider 2D Image | 2-Methyl-2-propanyl (3-endo)-3-[(6-{[4-(methylsulfonyl)phenyl]amino}-5-nitro-4-pyrimidinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate | C23H29N5O7S

2-Methyl-2-propanyl (3-endo)-3-[(6-{[4-(methylsulfonyl)phenyl]amino}-5-nitro-4-pyrimidinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate

  • Molecular FormulaC23H29N5O7S
  • Average mass519.571 Da
  • Monoisotopic mass519.178772 Da
  • ChemSpider ID31126668

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3-endo)-3-[(6-{[4-(Méthylsulfonyl)phényl]amino}-5-nitro-4-pyrimidinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (3-endo)-3-[(6-{[4-(methylsulfonyl)phenyl]amino}-5-nitro-4-pyrimidinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(3-endo)-3-[(6-{[4-(methylsulfonyl)phenyl]amino}-5-nitro-4-pyrimidinyl)oxy]-8-azabicyclo[3.2.1]octan-8-carboxylat [German] [ACD/IUPAC Name]
8-Azabicyclo[3.2.1]octane-8-carboxylic acid, 3-[[6-[[4-(methylsulfonyl)phenyl]amino]-5-nitro-4-pyrimidinyl]oxy]-, 1,1-dimethylethyl ester, (3-endo) [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 699.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.4±3.0 kJ/mol
Flash Point: 376.8±31.5 °C
Index of Refraction: 1.601
Molar Refractivity: 129.1±0.4 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 342.51
ACD/KOC (pH 5.5): 2269.46
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 342.51
ACD/KOC (pH 7.4): 2269.48
Polar Surface Area: 165 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 61.3±3.0 dyne/cm
Molar Volume: 376.8±3.0 cm3

Click to predict properties on the Chemicalize site


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