ChemSpider 2D Image | (3S,6R,9S)-3-Benzyl-6-isopropyl-9-methyl-16-(4-morpholinyl)-2,5,8,11,15,17-hexaazabicyclo[12.3.1]octadeca-1(18),14,16-triene-4,7,10-trione | C27H37N7O4

(3S,6R,9S)-3-Benzyl-6-isopropyl-9-methyl-16-(4-morpholinyl)-2,5,8,11,15,17-hexaazabicyclo[12.3.1]octadeca-1(18),14,16-triene-4,7,10-trione

  • Molecular FormulaC27H37N7O4
  • Average mass523.627 Da
  • Monoisotopic mass523.290710 Da
  • ChemSpider ID62731820

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3S,6R,9S)-3-Benzyl-6-isopropyl-9-methyl-16-(4-morpholinyl)-2,5,8,11,15,17-hexaazabicyclo[12.3.1]octadeca-1(18),14,16-trien-4,7,10-trion [German] [ACD/IUPAC Name]
(3S,6R,9S)-3-Benzyl-6-isopropyl-9-methyl-16-(4-morpholinyl)-2,5,8,11,15,17-hexaazabicyclo[12.3.1]octadeca-1(18),14,16-triene-4,7,10-trione [ACD/IUPAC Name]
(3S,6R,9S)-3-Benzyl-6-isopropyl-9-méthyl-16-(4-morpholinyl)-2,5,8,11,15,17-hexaazabicyclo[12.3.1]octadéca-1(18),14,16-triène-4,7,10-trione [French] [ACD/IUPAC Name]
2,5,8,11,15,17-Hexaazabicyclo[12.3.1]octadeca-1(18),14,16-triene-4,7,10-trione, 9-methyl-6-(1-methylethyl)-16-(4-morpholinyl)-3-(phenylmethyl)-, (3S,6R,9S)- [ACD/Index Name]
(3S,6R,9S)-3-benzyl-6-isopropyl-9-methyl-16-morpholin-4-yl-2,5,8,11,15,17-hexaazabicyclo[12.3.1]octadeca-1(18),14,16-triene-4,7,10-trione

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.536
Molar Refractivity: 141.0±0.3 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 1.34
ACD/LogD (pH 5.5): 0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.03
ACD/LogD (pH 7.4): 1.16
ACD/BCF (pH 7.4): 4.28
ACD/KOC (pH 7.4): 93.62
Polar Surface Area: 138 Å2
Polarizability: 55.9±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 452.0±3.0 cm3

Click to predict properties on the Chemicalize site


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