ChemSpider 2D Image | 1-[(3S,4S,6R)-4,6-Dihydroxy-4-methyl-1-{4-[2-(2-oxo-1-pyrrolidinyl)ethoxy]benzoyl}-3-azepanyl]-5-methyl-2,4(1H,3H)-pyrimidinedione | C25H32N4O7

1-[(3S,4S,6R)-4,6-Dihydroxy-4-methyl-1-{4-[2-(2-oxo-1-pyrrolidinyl)ethoxy]benzoyl}-3-azepanyl]-5-methyl-2,4(1H,3H)-pyrimidinedione

  • Molecular FormulaC25H32N4O7
  • Average mass500.544 Da
  • Monoisotopic mass500.227112 Da
  • ChemSpider ID68728798

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-[(3S,4S,6R)-4,6-Dihydroxy-4-methyl-1-{4-[2-(2-oxo-1-pyrrolidinyl)ethoxy]benzoyl}-3-azepanyl]-5-methyl-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
1-[(3S,4S,6R)-4,6-Dihydroxy-4-methyl-1-{4-[2-(2-oxo-1-pyrrolidinyl)ethoxy]benzoyl}-3-azepanyl]-5-methyl-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
1-[(3S,4S,6R)-4,6-Dihydroxy-4-méthyl-1-{4-[2-(2-oxo-1-pyrrolidinyl)éthoxy]benzoyl}-3-azépanyl]-5-méthyl-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
2,4(1H,3H)-Pyrimidinedione, 1-[(3S,4S,6R)-hexahydro-4,6-dihydroxy-4-methyl-1-[4-[2-(2-oxo-1-pyrrolidinyl)ethoxy]benzoyl]-1H-azepin-3-yl]-5-methyl- [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.611
Molar Refractivity: 128.1±0.3 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -1.26
ACD/LogD (pH 5.5): -0.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.93
ACD/LogD (pH 7.4): -0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.88
Polar Surface Area: 140 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 61.5±3.0 dyne/cm
Molar Volume: 368.9±3.0 cm3

Click to predict properties on the Chemicalize site


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