ChemSpider 2D Image | (3S,4aR,6S,8aR)-6-[(2-Carboxy-4,4-difluoro-1-pyrrolidinyl)methyl]decahydro-3-isoquinolinecarboxylic acid | C16H24F2N2O4

(3S,4aR,6S,8aR)-6-[(2-Carboxy-4,4-difluoro-1-pyrrolidinyl)methyl]decahydro-3-isoquinolinecarboxylic acid

  • Molecular FormulaC16H24F2N2O4
  • Average mass346.370 Da
  • Monoisotopic mass346.170410 Da
  • ChemSpider ID21259346
  • defined stereocentres - 4 of 5 defined stereocentres


More details:






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

(3S,4aR,6S,8aR)-6-[(2-Carboxy-4,4-difluor-1-pyrrolidinyl)methyl]decahydro-3-isochinolincarbonsäure [German] [ACD/IUPAC Name]
(3S,4aR,6S,8aR)-6-[(2-Carboxy-4,4-difluoro-1-pyrrolidinyl)methyl]decahydro-3-isoquinolinecarboxylic acid [ACD/IUPAC Name]
3-Isoquinolinecarboxylic acid, 6-[(2-carboxy-4,4-difluoro-1-pyrrolidinyl)methyl]decahydro-, (3S,4aR,6S,8aR)- [ACD/Index Name]
Acide (3S,4aR,6S,8aR)-6-[(2-carboxy-4,4-difluoro-1-pyrrolidinyl)méthyl]décahydro-3-isoquinoléinecarboxylique [French] [ACD/IUPAC Name]
LY 466195

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

Density: 1.4±0.1 g/cm3
Boiling Point: 523.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 87.2±6.0 kJ/mol
Flash Point: 270.4±30.1 °C
Index of Refraction: 1.555
Molar Refractivity: 81.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.14
ACD/LogD (pH 5.5): -2.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 90 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 54.5±5.0 dyne/cm
Molar Volume: 252.4±5.0 cm3

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