ChemSpider 2D Image | (4S,4a'R,10a'S)-2-Amino-8'-(2-fluoro-3-pyridinyl)-1,4a'-dimethyl-3',4',4a',10a'-tetrahydro-2'H-spiro[imidazole-4,10'-pyrano[3,2-b]chromen]-5(1H)-one | C21H21FN4O3

(4S,4a'R,10a'S)-2-Amino-8'-(2-fluoro-3-pyridinyl)-1,4a'-dimethyl-3',4',4a',10a'-tetrahydro-2'H-spiro[imidazole-4,10'-pyrano[3,2-b]chromen]-5(1H)-one

  • Molecular FormulaC21H21FN4O3
  • Average mass396.415 Da
  • Monoisotopic mass396.159760 Da
  • ChemSpider ID35035300

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(4S,4a'R,10a'S)-2-Amino-8'-(2-fluoro-3-pyridinyl)-1,4a'-dimethyl-3',4',4a',10a'-tetrahydro-2'H-spiro[imidazole-4,10'-pyrano[3,2-b]chromen]-5(1H)-one [ACD/IUPAC Name]
(4s,4a'r,10a's)-2-Amino-8'-(2-Fluoropyridin-3-Yl)-1,4a'-Dimethyl-3',4',4a',10a'-Tetrahydro-2'h-Spiro[imidazole-4,10'-Pyrano[3,2-B]chromen]-5(1h)-One
Spiro[4H-imidazole-4,10'(2'H)-pyrano[3,2-b][1]benzopyran]-5(1H)-one, 2-amino-8'-(2-fluoro-3-pyridinyl)-3',4',4'a,10'a-tetrahydro-1,4'a-dimethyl-, (4S,4a'R,10a'S)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 593.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.5±3.0 kJ/mol
Flash Point: 312.7±32.9 °C
Index of Refraction: 1.696
Molar Refractivity: 102.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 27.25
ACD/KOC (pH 5.5): 370.33
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 27.34
ACD/KOC (pH 7.4): 371.61
Polar Surface Area: 90 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 56.1±7.0 dyne/cm
Molar Volume: 267.0±7.0 cm3

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