ChemSpider 2D Image | (8aS)-7-[(6-Chloro-2-naphthyl)sulfonyl]-8a-(methoxymethyl)-1'-(4-pyridinyl)tetrahydro-5H-spiro[1,3-oxazolo[3,2-a]pyrazine-2,4'-piperidin]-5-one | C27H29ClN4O5S

(8aS)-7-[(6-Chloro-2-naphthyl)sulfonyl]-8a-(methoxymethyl)-1'-(4-pyridinyl)tetrahydro-5H-spiro[1,3-oxazolo[3,2-a]pyrazine-2,4'-piperidin]-5-one

  • Molecular FormulaC27H29ClN4O5S
  • Average mass557.061 Da
  • Monoisotopic mass556.154724 Da
  • ChemSpider ID393719
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(-)-7-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]TETRAHYDRO-8A-(METHOXYMETHYL)-1'-(4-PYRIDINYL)-SPIRO[5H-OXAZOLO[3,2-A]PYRAZINE-2(3H),4'-PIPERIDIN]-5-ONE
(8aS)-7-[(6-Chloro-2-naphthyl)sulfonyl]-8a-(methoxymethyl)-1'-(4-pyridinyl)tetrahydro-5H-spiro[1,3-oxazolo[3,2-a]pyrazine-2,4'-piperidin]-5-one [ACD/IUPAC Name]
Spiro[5H-oxazolo[3,2-a]pyrazine-2(3H),4'-piperidin]-5-one, 7-[(6-chloro-2-naphthalenyl)sulfonyl]tetrahydro-8a-(methoxymethyl)-1'-(4-pyridinyl)-, (8aS)- [ACD/Index Name]
XMA

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 780.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 113.5±3.0 kJ/mol
Flash Point: 425.7±35.7 °C
Index of Refraction: 1.705
Molar Refractivity: 145.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 3.66
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 1.11
ACD/KOC (pH 5.5): 7.29
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 1.26
ACD/KOC (pH 7.4): 8.31
Polar Surface Area: 101 Å2
Polarizability: 57.5±0.5 10-24cm3
Surface Tension: 76.3±5.0 dyne/cm
Molar Volume: 373.7±5.0 cm3

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