ChemSpider 2D Image | FG0A3VRL5K | C28H40N4O5

FG0A3VRL5K

  • Molecular FormulaC28H40N4O5
  • Average mass512.641 Da
  • Monoisotopic mass512.299866 Da
  • ChemSpider ID28530486

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,5S)-3-Butyl-7-{4-[4-(2-methoxyphenyl)-1-piperazinyl]butyl}-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonan-2,4,6,8-tetron [German] [ACD/IUPAC Name]
(1R,5S)-3-Butyl-7-{4-[4-(2-methoxyphenyl)-1-piperazinyl]butyl}-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone [ACD/IUPAC Name]
(1R,5S)-3-Butyl-7-{4-[4-(2-méthoxyphényl)-1-pipérazinyl]butyl}-9,9-diméthyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tétrone [French] [ACD/IUPAC Name]
107736-98-1 [RN]
3,7-Diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone, 3-butyl-7-[4-[4-(2-methoxyphenyl)-1-piperazinyl]butyl]-9,9-dimethyl-, (1R,5S)- [ACD/Index Name]
FG0A3VRL5K
3-butyl-7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone
Umespirone [INN]
UNII:FG0A3VRL5K
UNII-FG0A3VRL5K

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

6337 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 700.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.5±3.0 kJ/mol
Flash Point: 377.2±32.9 °C
Index of Refraction: 1.544
Molar Refractivity: 139.2±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 2.28
ACD/KOC (pH 5.5): 13.32
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 1.81
ACD/KOC (pH 7.4): 10.58
Polar Surface Area: 90 Å2
Polarizability: 55.2±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 441.2±3.0 cm3

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