ChemSpider 2D Image | (3S,6S,9aS)-6-{[(2S)-2-(Methylamino)butanoyl]amino}-5-oxo-N,N-diphenyloctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide | C27H34N4O3

(3S,6S,9aS)-6-{[(2S)-2-(Methylamino)butanoyl]amino}-5-oxo-N,N-diphenyloctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide

  • Molecular FormulaC27H34N4O3
  • Average mass462.584 Da
  • Monoisotopic mass462.263092 Da
  • ChemSpider ID24715289

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3S,6S,9aS)-6-{[(2S)-2-(Methylamino)butanoyl]amino}-5-oxo-N,N-diphenyloctahydro-1H-pyrrolo[1,2-a]azepin-3-carboxamid [German] [ACD/IUPAC Name]
(3S,6S,9aS)-6-{[(2S)-2-(Methylamino)butanoyl]amino}-5-oxo-N,N-diphenyloctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide [ACD/IUPAC Name]
(3S,6S,9aS)-6-{[(2S)-2-(Méthylamino)butanoyl]amino}-5-oxo-N,N-diphényloctahydro-1H-pyrrolo[1,2-a]azépine-3-carboxamide [French] [ACD/IUPAC Name]
1H-Pyrrolo[1,2-a]azepine-3-carboxamide, octahydro-6-[[(2S)-2-(methylamino)-1-oxobutyl]amino]-5-oxo-N,N-diphenyl-, (3S,6S,9aS)- [ACD/Index Name]
SM-131

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

Density: 1.2±0.1 g/cm3
Boiling Point: 744.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 108.6±3.0 kJ/mol
Flash Point: 404.2±32.9 °C
Index of Refraction: 1.617
Molar Refractivity: 132.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): -0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.38
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 3.66
ACD/KOC (pH 7.4): 64.99
Polar Surface Area: 82 Å2
Polarizability: 52.4±0.5 10-24cm3
Surface Tension: 56.7±5.0 dyne/cm
Molar Volume: 377.5±5.0 cm3

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