ChemSpider 2D Image | 1-[(4a'S,8a'R)-2'-(4-Fluorophenyl)-4a',5',6',7',8',8a'-hexahydro-4'H-spiro[cyclohexane-1,9'-[1,2,4]triazolo[5,1-b]quinazolin]-4'-yl]-1-pentanone | C25H33FN4O

1-[(4a'S,8a'R)-2'-(4-Fluorophenyl)-4a',5',6',7',8',8a'-hexahydro-4'H-spiro[cyclohexane-1,9'-[1,2,4]triazolo[5,1-b]quinazolin]-4'-yl]-1-pentanone

  • Molecular FormulaC25H33FN4O
  • Average mass424.554 Da
  • Monoisotopic mass424.263855 Da
  • ChemSpider ID22953981

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-[(4a'S,8a'R)-2'-(4-Fluorophenyl)-4a',5',6',7',8',8a'-hexahydro-4'H-spiro[cyclohexane-1,9'-[1,2,4]triazolo[5,1-b]quinazolin]-4'-yl]-1-pentanone [ACD/IUPAC Name]
1-Pentanone, 1-[(4a'S,8a'R)-2'-(4-fluorophenyl)-4'a,5',6',7',8',8'a-hexahydrospiro[cyclohexane-1,9'(4'H)-[1,2,4]triazolo[5,1-b]quinazolin]-4'-yl]- [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: 580.8±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 305.1±30.7 °C
Index of Refraction: 1.654
Molar Refractivity: 120.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.61
ACD/LogD (pH 5.5): 6.11
ACD/BCF (pH 5.5): 25825.19
ACD/KOC (pH 5.5): 50075.14
ACD/LogD (pH 7.4): 6.11
ACD/BCF (pH 7.4): 25846.67
ACD/KOC (pH 7.4): 50116.78
Polar Surface Area: 51 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 48.8±7.0 dyne/cm
Molar Volume: 327.9±7.0 cm3

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