ChemSpider 2D Image | (5'S,10aS,11S)-11-(Aminomethyl)-12-chloro-5'-hydroxy-8-oxo-3,3a,10a,11,12,13a-hexahydro-2'H,8H,10H-spiro[cyclopenta[3,4]pyrrolo[1,2-a]imidazo[4,5-b]pyrrolo[1,2-d]pyrazine-13,4'-imidazolidine]-2,2'(1H) -diiminium | C17H24ClN9O2

(5'S,10aS,11S)-11-(Aminomethyl)-12-chloro-5'-hydroxy-8-oxo-3,3a,10a,11,12,13a-hexahydro-2'H,8H,10H-spiro[cyclopenta[3,4]pyrrolo[1,2-a]imidazo[4,5-b]pyrrolo[1,2-d]pyrazine-13,4'-imidazolidine]-2,2'(1H) -diiminium

  • Molecular FormulaC17H24ClN9O2
  • Average mass421.884 Da
  • Monoisotopic mass421.173065 Da
  • ChemSpider ID77411640

  • Charge - Charge

    defined stereocentres - 3 of 8 defined stereocentres

More details:

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

(5'S,10aS,11S)-11-(Aminomethyl)-12-chloro-5'-hydroxy-8-oxo-3,3a,10a,11,12,13a-hexahydro-2'H,8H,10H-spiro[cyclopenta[3,4]pyrrolo[1,2-a]imidazo[4,5-b]pyrrolo[1,2-d]pyrazine-13,4'-imidazolidine]-2,2'(1H) -diiminium [ACD/IUPAC Name]
Spiro[8H-cyclopenta[3,4]pyrrolo[1,2-a]imidazo[4,5-b]pyrrolo[1,2-d]pyrazine-13(10H),4'-imidazolidin]-8-one, 11-(aminomethyl)-12-chloro-1,2,3,3a,10a,11,12,13a-octahydro-5'-hydroxy-2,2'-diimino-, conjuga te diacid, (5'S,10aS,11S)- [ACD/Index Name]

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

Density:
Boiling Point: 702.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 108.0±3.0 kJ/mol
Flash Point: 378.6±35.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 11
#H bond donors: 9
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 0.33
ACD/LogD (pH 5.5): -4.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 171 Å2
Polarizability:
Surface Tension:
Molar Volume:

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