ChemSpider 2D Image | (4aR,6S,8aS)-6-(4-Morpholinyl)-2-(1H-pyrazol-4-ylcarbonyl)-N-(1H-1,2,4-triazol-3-ylmethyl)octahydro-8a(1H)-isoquinolinecarboxamide | C21H30N8O3

(4aR,6S,8aS)-6-(4-Morpholinyl)-2-(1H-pyrazol-4-ylcarbonyl)-N-(1H-1,2,4-triazol-3-ylmethyl)octahydro-8a(1H)-isoquinolinecarboxamide

  • Molecular FormulaC21H30N8O3
  • Average mass442.515 Da
  • Monoisotopic mass442.244080 Da
  • ChemSpider ID114822912

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(4aR,6S,8aS)-6-(4-Morpholinyl)-2-(1H-pyrazol-4-ylcarbonyl)-N-(1H-1,2,4-triazol-3-ylmethyl)octahydro-8a(1H)-isochinolincarboxamid [German] [ACD/IUPAC Name]
(4aR,6S,8aS)-6-(4-Morpholinyl)-2-(1H-pyrazol-4-ylcarbonyl)-N-(1H-1,2,4-triazol-3-ylméthyl)octahydro-8a(1H)-isoquinoléinecarboxamide [French] [ACD/IUPAC Name]
(4aR,6S,8aS)-6-(4-Morpholinyl)-2-(1H-pyrazol-4-ylcarbonyl)-N-(1H-1,2,4-triazol-3-ylmethyl)octahydro-8a(1H)-isoquinolinecarboxamide [ACD/IUPAC Name]
8a(1H)-Isoquinolinecarboxamide, octahydro-6-(4-morpholinyl)-2-(1H-pyrazol-4-ylcarbonyl)-N-(1H-1,2,4-triazol-3-ylmethyl)-, (4aR,6S,8aS)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.635
Molar Refractivity: 114.8±0.3 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -2.19
ACD/LogD (pH 5.5): -2.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.34
Polar Surface Area: 132 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 75.0±3.0 dyne/cm
Molar Volume: 320.6±3.0 cm3

Click to predict properties on the Chemicalize site


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