ChemSpider 2D Image | (3r,4s,5s)-3-[(3-Tert-Butylbenzyl)amino]-5-[(4,4,7'-Trifluoro-1',2'-Dihydrospiro[cyclohexane-1,3'-Indol]-5'-Yl)methyl]tetrahydro-2h-Thiopyran-4-Ol 1,1-Dioxide | C30H39F3N2O3S

(3r,4s,5s)-3-[(3-Tert-Butylbenzyl)amino]-5-[(4,4,7'-Trifluoro-1',2'-Dihydrospiro[cyclohexane-1,3'-Indol]-5'-Yl)methyl]tetrahydro-2h-Thiopyran-4-Ol 1,1-Dioxide

  • Molecular FormulaC30H39F3N2O3S
  • Average mass564.703 Da
  • Monoisotopic mass564.263367 Da
  • ChemSpider ID28507163

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3R,4S,5S) 1,1-Dioxyde de 3-{[3-(2-méthyl-2-propanyl)benzyl]amino}-5-[(4,4,7'-trifluoro-1',2'-dihydrospiro[cyclohexane-1,3'-indol]-5'-yl)méthyl]tétrahydro-2H-thiopyrane-4-ol [French] [ACD/IUPAC Name]
(3r,4s,5s)-3-[(3-Tert-Butylbenzyl)amino]-5-[(4,4,7'-Trifluoro-1',2'-Dihydrospiro[cyclohexane-1,3'-Indol]-5'-Yl)methyl]tetrahydro-2h-Thiopyran-4-Ol 1,1-Dioxide
(3R,4S,5S)-3-{[3-(2-Methyl-2-propanyl)benzyl]amino}-5-[(4,4,7'-trifluor-1',2'-dihydrospiro[cyclohexane-1,3'-indol]-5'-yl)methyl]tetrahydro-2H-thiopyran-4-ol-1,1-dioxid [German] [ACD/IUPAC Name]
(3R,4S,5S)-3-{[3-(2-Methyl-2-propanyl)benzyl]amino}-5-[(4,4,7'-trifluoro-1',2'-dihydrospiro[cyclohexane-1,3'-indol]-5'-yl)methyl]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide [ACD/IUPAC Name]
2H-Thiopyran-4-ol, 3-[[[3-(1,1-dimethylethyl)phenyl]methyl]amino]tetrahydro-5-[(4,4,7'-trifluoro-1',2'-dihydrospiro[cyclohexane-1,3'-[3H]indol]-5'-yl)methyl]-, 1,1-dioxide, (3R,4S,5S)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 694.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.8±3.0 kJ/mol
Flash Point: 373.8±31.5 °C
Index of Refraction: 1.592
Molar Refractivity: 146.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 4.17
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 192.55
ACD/KOC (pH 5.5): 773.93
ACD/LogD (pH 7.4): 4.59
ACD/BCF (pH 7.4): 1779.54
ACD/KOC (pH 7.4): 7152.75
Polar Surface Area: 87 Å2
Polarizability: 58.1±0.5 10-24cm3
Surface Tension: 52.4±5.0 dyne/cm
Molar Volume: 433.6±5.0 cm3

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