ChemSpider 2D Image | (1'R,3R)-4',5'-Dimethyl-6'H,8'H-spiro[indole-3,2'-[3]thia[5,7]diazabicyclo[2.2.2]octane]-2,6',8'(1H)-trione | C14H13N3O3S

(1'R,3R)-4',5'-Dimethyl-6'H,8'H-spiro[indole-3,2'-[3]thia[5,7]diazabicyclo[2.2.2]octane]-2,6',8'(1H)-trione

  • Molecular FormulaC14H13N3O3S
  • Average mass303.336 Da
  • Monoisotopic mass303.067749 Da
  • ChemSpider ID40256695

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1'R,3R)-4',5'-Dimethyl-6'H,8'H-spiro[indole-3,2'-[3]thia[5,7]diazabicyclo[2.2.2]octane]-2,6',8'(1H)-trione [ACD/IUPAC Name]
Spiro[3H-indole-3,3'-[2]thia[5,7]diazabicyclo[2.2.2]octane]-2,6',8'(1H)-trione, 1',7'-dimethyl-, (3R,4'R)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 714.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.4±3.0 kJ/mol
Flash Point: 385.9±32.9 °C
Index of Refraction: 1.733
Molar Refractivity: 77.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.71
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 7.43
ACD/KOC (pH 5.5): 146.21
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 7.43
ACD/KOC (pH 7.4): 146.17
Polar Surface Area: 104 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 79.2±5.0 dyne/cm
Molar Volume: 192.8±5.0 cm3

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