ChemSpider 2D Image | Methyl (4aR,5S,8aS)-4-[(3,4-dichlorophenyl)acetyl]-5-[(3S)-3-hydroxy-1-pyrrolidinyl]octahydro-1(2H)-quinoxalinecarboxylate | C22H29Cl2N3O4

Methyl (4aR,5S,8aS)-4-[(3,4-dichlorophenyl)acetyl]-5-[(3S)-3-hydroxy-1-pyrrolidinyl]octahydro-1(2H)-quinoxalinecarboxylate

  • Molecular FormulaC22H29Cl2N3O4
  • Average mass470.389 Da
  • Monoisotopic mass469.153503 Da
  • ChemSpider ID76795185

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4aR,5S,8aS)-4-[2-(3,4-Dichlorophényl)acétyl]-5-[(3S)-3-hydroxy-1-pyrrolidinyl]octahydro-1(2H)-quinoxalinecarboxylate de méthyle [French] [ACD/IUPAC Name]
1(2H)-Quinoxalinecarboxylic acid, 4-[2-(3,4-dichlorophenyl)acetyl]octahydro-5-[(3S)-3-hydroxy-1-pyrrolidinyl]-, methyl ester, (4aR,5S,8aS)- [ACD/Index Name]
Methyl (4aR,5S,8aS)-4-[(3,4-dichlorophenyl)acetyl]-5-[(3S)-3-hydroxy-1-pyrrolidinyl]octahydro-1(2H)-quinoxalinecarboxylate [ACD/IUPAC Name]
Methyl-(4aR,5S,8aS)-4-[(3,4-dichlorphenyl)acetyl]-5-[(3S)-3-hydroxy-1-pyrrolidinyl]octahydro-1(2H)-chinoxalincarboxylat [German] [ACD/IUPAC 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: 641.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.6±3.0 kJ/mol
Flash Point: 342.0±31.5 °C
Index of Refraction: 1.602
Molar Refractivity: 118.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 1.37
ACD/KOC (pH 5.5): 9.42
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 69.74
ACD/KOC (pH 7.4): 478.87
Polar Surface Area: 73 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 57.7±3.0 dyne/cm
Molar Volume: 344.4±3.0 cm3

Click to predict properties on the Chemicalize site


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