ChemSpider 2D Image | (2S)-1-(3-{4-(3,5-Dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[2-(methylsulfonyl)-2,7-diazaspiro[3.5]non-7-yl]-2-pyrimidinyl}-4-fluorophenoxy)-3-(methylamino)-2-propanol | C28H37FN6O5S

(2S)-1-(3-{4-(3,5-Dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[2-(methylsulfonyl)-2,7-diazaspiro[3.5]non-7-yl]-2-pyrimidinyl}-4-fluorophenoxy)-3-(methylamino)-2-propanol

  • Molecular FormulaC28H37FN6O5S
  • Average mass588.694 Da
  • Monoisotopic mass588.252991 Da
  • ChemSpider ID129105384

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-1-(3-{4-(3,5-Dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[2-(methylsulfonyl)-2,7-diazaspiro[3.5]non-7-yl]-2-pyrimidinyl}-4-fluorophenoxy)-3-(methylamino)-2-propanol [ACD/IUPAC Name]
(2S)-1-(3-{4-(3,5-Diméthyl-1,2-oxazol-4-yl)-5-méthyl-6-[2-(méthylsulfonyl)-2,7-diazaspiro[3.5]non-7-yl]-2-pyrimidinyl}-4-fluorophénoxy)-3-(méthylamino)-2-propanol [French] [ACD/IUPAC Name]
(2S)-1-(3-{4-(3,5-Dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[2-(methylsulfonyl)-2,7-diazaspiro[3.5]non-7-yl]-2-pyrimidinyl}-4-fluorphenoxy)-3-(methylamino)-2-propanol [German] [ACD/IUPAC Name]
2-Propanol, 1-[3-[4-(3,5-dimethyl-4-isoxazolyl)-5-methyl-6-[2-(methylsulfonyl)-2,7-diazaspiro[3.5]non-7-yl]-2-pyrimidinyl]-4-fluorophenoxy]-3-(methylamino)-, (2S)- [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: 724.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.1±3.0 kJ/mol
Flash Point: 391.9±35.7 °C
Index of Refraction: 1.636
Molar Refractivity: 151.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 1.79
ACD/LogD (pH 5.5): -0.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.77
ACD/BCF (pH 7.4): 1.15
ACD/KOC (pH 7.4): 17.12
Polar Surface Area: 142 Å2
Polarizability: 59.9±0.5 10-24cm3
Surface Tension: 71.2±5.0 dyne/cm
Molar Volume: 421.4±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement