ChemSpider 2D Image | N-[(2S,3R)-4-{[(4'S)-6'-(2,2-Dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-1-(4-fluoro-3-methylphenyl)-3-hydroxy-2-butanyl]acetamide | C29H40FN3O3

N-[(2S,3R)-4-{[(4'S)-6'-(2,2-Dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-1-(4-fluoro-3-methylphenyl)-3-hydroxy-2-butanyl]acetamide

  • Molecular FormulaC29H40FN3O3
  • Average mass497.645 Da
  • Monoisotopic mass497.305359 Da
  • ChemSpider ID28668645

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

Acetamide, N-[(1S,2R)-3-[[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-[2H]pyrano[2,3-b]pyridin]-4'-yl]amino]-1-[(4-fluoro-3-methylphenyl)methyl]-2-hydroxypropyl]- [ACD/Index Name]
N-[(2S,3R)-4-{[(4'S)-6'-(2,2-Dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-1-(4-fluoro-3-methylphenyl)-3-hydroxy-2-butanyl]acetamide [ACD/IUPAC 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: 710.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.0±3.0 kJ/mol
Flash Point: 383.3±32.9 °C
Index of Refraction: 1.579
Molar Refractivity: 139.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.39
ACD/LogD (pH 5.5): 4.15
ACD/BCF (pH 5.5): 601.29
ACD/KOC (pH 5.5): 2269.98
ACD/LogD (pH 7.4): 4.75
ACD/BCF (pH 7.4): 2385.21
ACD/KOC (pH 7.4): 9004.56
Polar Surface Area: 83 Å2
Polarizability: 55.2±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 419.0±5.0 cm3

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