ChemSpider 2D Image | (3r,4s,5s)-3-[(3-Tert-Butylbenzyl)amino]-5-{[3-(2,2-Difluoroethyl)-1h-Indol-5-Yl]methyl}tetrahydro-2h-Thiopyran-4-Ol 1,1-Dioxide | C27H34F2N2O3S

(3r,4s,5s)-3-[(3-Tert-Butylbenzyl)amino]-5-{[3-(2,2-Difluoroethyl)-1h-Indol-5-Yl]methyl}tetrahydro-2h-Thiopyran-4-Ol 1,1-Dioxide

  • Molecular FormulaC27H34F2N2O3S
  • Average mass504.632 Da
  • Monoisotopic mass504.225830 Da
  • ChemSpider ID28506406
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(3r,4s,5s)-3-[(3-Tert-Butylbenzyl)amino]-5-{[3-(2,2-Difluoroethyl)-1h-Indol-5-Yl]methyl}tetrahydro-2h-Thiopyran-4-Ol 1,1-Dioxide
(3S,4S,5R) 1,1-Dioxyde de 3-{[3-(2,2-difluoroéthyl)-1H-indol-5-yl]méthyl}-5-{[3-(2-méthyl-2-propanyl)benzyl]amino}tétrahydro-2H-thiopyrane-4-ol [French] [ACD/IUPAC Name]
(3S,4S,5R)-3-{[3-(2,2-Difluorethyl)-1H-indol-5-yl]methyl}-5-{[3-(2-methyl-2-propanyl)benzyl]amino}tetrahydro-2H-thiopyran-4-ol-1,1-dioxid [German] [ACD/IUPAC Name]
(3S,4S,5R)-3-{[3-(2,2-Difluoroethyl)-1H-indol-5-yl]methyl}-5-{[3-(2-methyl-2-propanyl)benzyl]amino}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide [ACD/IUPAC Name]
2H-Thiopyran-4-ol, 3-[[3-(2,2-difluoroethyl)-1H-indol-5-yl]methyl]-5-[[[3-(1,1-dimethylethyl)phenyl]methyl]amino]tetrahydro-, 1,1-dioxide, (3S,4S,5R)- [ACD/Index Name]
0GT

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

Density: 1.3±0.1 g/cm3
Boiling Point: 697.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.2±3.0 kJ/mol
Flash Point: 375.3±31.5 °C
Index of Refraction: 1.607
Molar Refractivity: 135.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 130.55
ACD/KOC (pH 5.5): 571.24
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1304.43
ACD/KOC (pH 7.4): 5707.63
Polar Surface Area: 91 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 54.2±5.0 dyne/cm
Molar Volume: 391.8±5.0 cm3

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