ChemSpider 2D Image | (3aS,6aR)-5-[2-(Methylsulfanyl)-4-pyrimidinyl]-3-[2-(1-piperidinyl)ethyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one | C17H25N5O2S

(3aS,6aR)-5-[2-(Methylsulfanyl)-4-pyrimidinyl]-3-[2-(1-piperidinyl)ethyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

  • Molecular FormulaC17H25N5O2S
  • Average mass363.478 Da
  • Monoisotopic mass363.172882 Da
  • ChemSpider ID22860415

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3aS,6aR)-5-[2-(Methylsulfanyl)-4-pyrimidinyl]-3-[2-(1-piperidinyl)ethyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-on [German] [ACD/IUPAC Name]
(3aS,6aR)-5-[2-(Methylsulfanyl)-4-pyrimidinyl]-3-[2-(1-piperidinyl)ethyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one [ACD/IUPAC Name]
(3aS,6aR)-5-[2-(Méthylsulfanyl)-4-pyrimidinyl]-3-[2-(1-pipéridinyl)éthyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one [French] [ACD/IUPAC Name]
2H-Pyrrolo[3,4-d]oxazol-2-one, hexahydro-5-[2-(methylthio)-4-pyrimidinyl]-3-[2-(1-piperidinyl)ethyl]-, (3aS,6aR)- [ACD/Index Name]
(3aS*,6aR*)-5-[2-(methylthio)-4-pyrimidinyl]-3-[2-(1-piperidinyl)ethyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

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

Density: 1.3±0.1 g/cm3
Boiling Point: 614.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.2±3.0 kJ/mol
Flash Point: 325.4±31.5 °C
Index of Refraction: 1.647
Molar Refractivity: 97.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.00
ACD/LogD (pH 5.5): -1.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.47
Polar Surface Area: 87 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 69.7±5.0 dyne/cm
Molar Volume: 269.4±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement