ChemSpider 2D Image | (2S,6R)-4-[(3-Cyclopropyl-1,2-oxazol-5-yl)carbonyl]-11-[(5-hydroxy-2-pyrazinyl)carbonyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.0~2,6~]icosa-1(20),16,18-trien-7-one | C28H30N6O6

(2S,6R)-4-[(3-Cyclopropyl-1,2-oxazol-5-yl)carbonyl]-11-[(5-hydroxy-2-pyrazinyl)carbonyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

  • Molecular FormulaC28H30N6O6
  • Average mass546.574 Da
  • Monoisotopic mass546.222656 Da
  • ChemSpider ID107755383

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,6R)-4-[(3-Cyclopropyl-1,2-oxazol-5-yl)carbonyl]-11-[(5-hydroxy-2-pyrazinyl)carbonyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-on [German] [ACD/IUPAC Name]
(2S,6R)-4-[(3-Cyclopropyl-1,2-oxazol-5-yl)carbonyl]-11-[(5-hydroxy-2-pyrazinyl)carbonyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one [ACD/IUPAC Name]
(2S,6R)-4-[(3-Cyclopropyl-1,2-oxazol-5-yl)carbonyl]-11-[(5-hydroxy-2-pyrazinyl)carbonyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trién-7-one [French] [ACD/IUPAC Name]
1H-17,13-Methenopyrrolo[3,4-j][1,5,8]oxadiazacyclohexadecin-4(5H)-one, 2-[(3-cyclopropyl-5-isoxazolyl)carbonyl]-2,3,3a,6,7,8,9,10,11,17a-decahydro-8-[(5-hydroxy-2-pyrazinyl)carbonyl]-, (3aR,17aS)- [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: 954.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 143.7±3.0 kJ/mol
Flash Point: 531.1±34.3 °C
Index of Refraction: 1.615
Molar Refractivity: 140.8±0.3 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: -1.81
ACD/LogD (pH 5.5): -0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.24
ACD/LogD (pH 7.4): -1.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.78
Polar Surface Area: 151 Å2
Polarizability: 55.8±0.5 10-24cm3
Surface Tension: 61.2±3.0 dyne/cm
Molar Volume: 403.3±3.0 cm3

Click to predict properties on the Chemicalize site


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