ChemSpider 2D Image | (1S,2S,6S,7S)-4-{4-[4-(2-Pyrimidinyl)-1-piperazinyl]butyl}-4-azatricyclo[5.2.1.0~2,6~]decane-3,5-dione | C21H29N5O2

(1S,2S,6S,7S)-4-{4-[4-(2-Pyrimidinyl)-1-piperazinyl]butyl}-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

  • Molecular FormulaC21H29N5O2
  • Average mass383.487 Da
  • Monoisotopic mass383.232117 Da
  • ChemSpider ID128924848

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,2S,6S,7S)-4-{4-[4-(2-Pyrimidinyl)-1-piperazinyl]butyl}-4-azatricyclo[5.2.1.02,6]decan-3,5-dion [German] [ACD/IUPAC Name]
(1S,2S,6S,7S)-4-{4-[4-(2-Pyrimidinyl)-1-piperazinyl]butyl}-4-azatricyclo[5.2.1.02,6]decane-3,5-dione [ACD/IUPAC Name]
(1S,2S,6S,7S)-4-{4-[4-(2-Pyrimidinyl)-1-pipérazinyl]butyl}-4-azatricyclo[5.2.1.02,6]décane-3,5-dione [French] [ACD/IUPAC Name]
4,7-Methano-1H-isoindole-1,3(2H)-dione, hexahydro-2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-, (3aS,4S,7S,7aS)- [ACD/Index Name]
4,7-Methano-1H-isoindole-1,3(2H)-dione, hexahydro-2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-, (3aα,4β,7β,7aα)-
87760-53-0 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 613.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.1±3.0 kJ/mol
Flash Point: 325.1±34.3 °C
Index of Refraction: 1.589
Molar Refractivity: 104.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.09
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 13.58
ACD/KOC (pH 7.4): 178.72
Polar Surface Area: 70 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 309.3±3.0 cm3

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