ChemSpider 2D Image | (3S,11S)-3-Benzyl-4-methyl-5,8,13-trioxo-N-[2-(2-pyrazinyl)ethyl]-2,3,4,5,8,9,10,11,12,13-decahydro-7H-spiro[1,4,7,12-benzoxatriazacyclopentadecine-6,1'-cyclopropane]-11-carboxamide | C32H36N6O5

(3S,11S)-3-Benzyl-4-methyl-5,8,13-trioxo-N-[2-(2-pyrazinyl)ethyl]-2,3,4,5,8,9,10,11,12,13-decahydro-7H-spiro[1,4,7,12-benzoxatriazacyclopentadecine-6,1'-cyclopropane]-11-carboxamide

  • Molecular FormulaC32H36N6O5
  • Average mass584.665 Da
  • Monoisotopic mass584.274719 Da
  • ChemSpider ID80822431

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,11S)-3-Benzyl-4-methyl-5,8,13-trioxo-N-[2-(2-pyrazinyl)ethyl]-2,3,4,5,8,9,10,11,12,13-decahydro-7H-spiro[1,4,7,12-benzoxatriazacyclopentadecine-6,1'-cyclopropane]-11-carboxamid [German] [ACD/IUPAC Name]
(3S,11S)-3-Benzyl-4-methyl-5,8,13-trioxo-N-[2-(2-pyrazinyl)ethyl]-2,3,4,5,8,9,10,11,12,13-decahydro-7H-spiro[1,4,7,12-benzoxatriazacyclopentadecine-6,1'-cyclopropane]-11-carboxamide [ACD/IUPAC Name]
(3S,11S)-3-Benzyl-4-méthyl-5,8,13-trioxo-N-[2-(2-pyrazinyl)éthyl]-2,3,4,5,8,9,10,11,12,13-décahydro-7H-spiro[1,4,7,12-benzoxatriazacyclopentadecine-6,1'-cyclopropane]-11-carboxamide [French] [ACD/IUPAC Name]
Spiro[1,4,7,12-benzoxatriazacyclopentadecine-6(7H),1'-cyclopropane]-11-carboxamide, 2,3,4,5,8,9,10,11,12,13-decahydro-4-methyl-5,8,13-trioxo-3-(phenylmethyl)-N-[2-(2-pyrazinyl)ethyl]-, (3S,11S)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 964.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 140.7±3.0 kJ/mol
Flash Point: 537.2±34.3 °C
Index of Refraction: 1.641
Molar Refractivity: 158.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -0.95
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 2.24
ACD/KOC (pH 5.5): 61.89
ACD/LogD (pH 7.4): 0.76
ACD/BCF (pH 7.4): 2.24
ACD/KOC (pH 7.4): 61.90
Polar Surface Area: 143 Å2
Polarizability: 62.9±0.5 10-24cm3
Surface Tension: 68.7±5.0 dyne/cm
Molar Volume: 440.1±5.0 cm3

Click to predict properties on the Chemicalize site


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