ChemSpider 2D Image | N-[(4S,8S,9aS)-8-[(Isopropylcarbamoyl)amino]-2-(1-methyl-4-piperidinyl)-5-oxooctahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]-2-methoxyacetamide | C21H38N6O4

N-[(4S,8S,9aS)-8-[(Isopropylcarbamoyl)amino]-2-(1-methyl-4-piperidinyl)-5-oxooctahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]-2-methoxyacetamide

  • Molecular FormulaC21H38N6O4
  • Average mass438.564 Da
  • Monoisotopic mass438.295441 Da
  • ChemSpider ID90616073

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

Acetamide, 2-methoxy-N-[(4S,8S,9aS)-octahydro-8-[[[(1-methylethyl)amino]carbonyl]amino]-2-(1-methyl-4-piperidinyl)-5-oxo-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]- [ACD/Index Name]
N-[(4S,8S,9aS)-8-[(Isopropylcarbamoyl)amino]-2-(1-methyl-4-piperidinyl)-5-oxooctahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]-2-methoxyacetamid [German] [ACD/IUPAC Name]
N-[(4S,8S,9aS)-8-[(Isopropylcarbamoyl)amino]-2-(1-methyl-4-piperidinyl)-5-oxooctahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]-2-methoxyacetamide [ACD/IUPAC Name]
N-[(4S,8S,9aS)-8-[(Isopropylcarbamoyl)amino]-2-(1-méthyl-4-pipéridinyl)-5-oxooctahydro-1H-pyrrolo[1,2-a][1,4]diazépin-4-yl]-2-méthoxyacétamide [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 686.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.7±3.0 kJ/mol
Flash Point: 369.0±31.5 °C
Index of Refraction: 1.570
Molar Refractivity: 117.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -1.51
ACD/LogD (pH 5.5): -4.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 106 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 53.9±5.0 dyne/cm
Molar Volume: 358.7±5.0 cm3

Click to predict properties on the Chemicalize site


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