ChemSpider 2D Image | (2S)-1-[(4-{(2R,4S,5S,6R)-4-[4-(Hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]-1,3-dioxan-2-yl}benzyl)amino]-1-oxo-2-propanyl acetate | C35H48N2O6

(2S)-1-[(4-{(2R,4S,5S,6R)-4-[4-(Hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]-1,3-dioxan-2-yl}benzyl)amino]-1-oxo-2-propanyl acetate

  • Molecular FormulaC35H48N2O6
  • Average mass592.765 Da
  • Monoisotopic mass592.351257 Da
  • ChemSpider ID5122323

  • defined stereocentres - 5 of 7 defined stereocentres

More details:

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

(2S)-1-[(4-{(2R,4S,5S,6R)-4-[4-(Hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]-1,3-dioxan-2-yl}benzyl)amino]-1-oxo-2-propanyl acetate [ACD/IUPAC Name]
(2S)-1-[(4-{(2R,4S,5S,6R)-4-[4-(Hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]-1,3-dioxan-2-yl}benzyl)amino]-1-oxo-2-propanyl-acetat [German] [ACD/IUPAC Name]
Acétate de (2S)-1-[(4-{(2R,4S,5S,6R)-4-[4-(hydroxyméthyl)phényl]-5-méthyl-6-[(1,3,3-triméthyl-6-azabicyclo[3.2.1]oct-6-yl)méthyl]-1,3-dioxan-2-yl}benzyl)amino]-1-oxo-2-propanyle [French] [ACD/IUPAC Name]
Propanamide, 2-(acetyloxy)-N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]-, (2S)- [ACD/Index Name]

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

DIOX2_008653 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 742.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.7±3.0 kJ/mol
Flash Point: 402.9±32.9 °C
Index of Refraction: 1.550
Molar Refractivity: 165.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 3.58
ACD/KOC (pH 5.5): 11.77
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 33.29
ACD/KOC (pH 7.4): 109.49
Polar Surface Area: 97 Å2
Polarizability: 65.7±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 520.2±3.0 cm3

Click to predict properties on the Chemicalize site


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