ChemSpider 2D Image | (3R,8a'S)-6'-Amino-5-bromo-2-oxo-2'-propyl-1,1',2,2',3',8a'-hexahydro-7'H-spiro[indole-3,8'-isoquinoline]-5',7',7'-tricarbonitrile | C22H19BrN6O

(3R,8a'S)-6'-Amino-5-bromo-2-oxo-2'-propyl-1,1',2,2',3',8a'-hexahydro-7'H-spiro[indole-3,8'-isoquinoline]-5',7',7'-tricarbonitrile

  • Molecular FormulaC22H19BrN6O
  • Average mass463.330 Da
  • Monoisotopic mass462.080353 Da
  • ChemSpider ID62398343

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3R,8a'S)-6'-Amino-5-brom-2-oxo-2'-propyl-1,1',2,2',3',8a'-hexahydro-7'H-spiro[indole-3,8'-isoquinoline]-5',7',7'-tricarbonitril [German] [ACD/IUPAC Name]
(3R,8a'S)-6'-Amino-5-bromo-2-oxo-2'-propyl-1,1',2,2',3',8a'-hexahydro-7'H-spiro[indole-3,8'-isoquinoline]-5',7',7'-tricarbonitrile [ACD/IUPAC Name]
(3R,8a'S)-6'-Amino-5-bromo-2-oxo-2'-propyl-1,1',2,2',3',8a'-hexahydro-7'H-spiro[indole-3,8'-isoquinoline]-5',7',7'-tricarbonitrile [French] [ACD/IUPAC Name]
Spiro[3H-indole-3,8'(7'H)-isoquinoline]-5',7',7'-tricarbonitrile, 6'-amino-5-bromo-1,1',2,2',3',8'a-hexahydro-2-oxo-2'-propyl-, (3R,8a'S)- [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: 806.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 117.3±3.0 kJ/mol
Flash Point: 441.6±34.3 °C
Index of Refraction: 1.703
Molar Refractivity: 112.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 770.24
ACD/KOC (pH 5.5): 3758.21
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 997.77
ACD/KOC (pH 7.4): 4868.37
Polar Surface Area: 130 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 83.4±5.0 dyne/cm
Molar Volume: 290.5±5.0 cm3

Click to predict properties on the Chemicalize site


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