ChemSpider 2D Image | Aplaviroc | C33H43N3O6

Aplaviroc

  • Molecular FormulaC33H43N3O6
  • Average mass577.711 Da
  • Monoisotopic mass577.315186 Da
  • ChemSpider ID2272720
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

4-[4-({(3R)-1-Butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undec-9-yl}methyl)phenoxy]benzoesäure [German] [ACD/IUPAC Name]
4-[4-({(3R)-1-Butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undec-9-yl}methyl)phenoxy]benzoic acid [ACD/IUPAC Name]
461023-63-2 [RN]
461443-59-4 [RN]
8708
98B425P30V
Acide 4-[4-({(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)méthyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undéc-9-yl}méthyl)phénoxy]benzoïque [French] [ACD/IUPAC Name]
AK602
Benzoic acid, 4-[4-[[(3R)-1-butyl-3-[(R)-cyclohexylhydroxymethyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undec-9-yl]methyl]phenoxy]- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS043673 [DBID]
AIDS-043673 [DBID]
AIDS228345 [DBID]
AIDS-228345 [DBID]
AK 602 [DBID]
AK-602 [DBID]
GW 873140 [DBID]
GW873140A [DBID]
ONO-4128 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 800.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.1±3.0 kJ/mol
Flash Point: 438.0±34.3 °C
Index of Refraction: 1.630
Molar Refractivity: 159.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 6.83
ACD/KOC (pH 5.5): 26.92
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 6.10
ACD/KOC (pH 7.4): 24.06
Polar Surface Area: 119 Å2
Polarizability: 63.1±0.5 10-24cm3
Surface Tension: 64.7±5.0 dyne/cm
Molar Volume: 447.0±5.0 cm3

Click to predict properties on the Chemicalize site





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