ChemSpider 2D Image | (2R)-N-[(2S,3R)-1-(1,3-Benzodioxol-5-yl)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxy-2-butanyl]-2-methoxypropanamide | C31H43N3O6

(2R)-N-[(2S,3R)-1-(1,3-Benzodioxol-5-yl)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxy-2-butanyl]-2-methoxypropanamide

  • Molecular FormulaC31H43N3O6
  • Average mass553.690 Da
  • Monoisotopic mass553.315186 Da
  • ChemSpider ID28662125
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(2R)-N-[(2S,3R)-1-(1,3-Benzodioxol-5-yl)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxy-2-butanyl]-2-methoxypropanamide [ACD/IUPAC Name]
(2r)-N-[(2s,3r)-1-(1,3-Benzodioxol-5-Yl)-4-{[(4's)-6'-(2,2-Dimethylpropyl)-3',4'-Dihydrospiro[cyclobutane-1,2'-Pyrano[2,3-B]pyridin]-4'-Yl]amino}-3-Hydroxybutan-2-Yl]-2-Methoxypropanamide
Propanamide, N-[(1S,2R)-1-(1,3-benzodioxol-5-ylmethyl)-3-[[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-[2H]pyrano[2,3-b]pyridin]-4'-yl]amino]-2-hydroxypropyl]-2-methoxy-, (2R)- [ACD/Index Name]
0KN

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 770.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.7±3.0 kJ/mol
Flash Point: 419.8±32.9 °C
Index of Refraction: 1.595
Molar Refractivity: 151.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 243.54
ACD/KOC (pH 5.5): 1218.61
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 888.93
ACD/KOC (pH 7.4): 4447.87
Polar Surface Area: 111 Å2
Polarizability: 60.1±0.5 10-24cm3
Surface Tension: 56.6±5.0 dyne/cm
Molar Volume: 446.0±5.0 cm3

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