ChemSpider 2D Image | 2-Methoxyethyl 1'-(8-{[(3S)-tetrahydro-3-furanyloxy]carbonyl}-8-azabicyclo[3.2.1]oct-3-yl)-1H-spiro[isoquinoline-4,4'-piperidine]-2(3H)-carboxylate | C29H41N3O6

2-Methoxyethyl 1'-(8-{[(3S)-tetrahydro-3-furanyloxy]carbonyl}-8-azabicyclo[3.2.1]oct-3-yl)-1H-spiro[isoquinoline-4,4'-piperidine]-2(3H)-carboxylate

  • Molecular FormulaC29H41N3O6
  • Average mass527.652 Da
  • Monoisotopic mass527.299561 Da
  • ChemSpider ID10165182

  • defined stereocentres - 1 of 4 defined stereocentres

More details:

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

1'-(8-{[(3S)-Tétrahydro-3-furanyloxy]carbonyl}-8-azabicyclo[3.2.1]oct-3-yl)-1H-spiro[isoquinoline-4,4'-piperidine]-2(3H)-carboxylate de 2-méthoxyéthyle [French] [ACD/IUPAC Name]
2-Methoxyethyl 1'-(8-{[(3S)-tetrahydro-3-furanyloxy]carbonyl}-8-azabicyclo[3.2.1]oct-3-yl)-1H-spiro[isoquinoline-4,4'-piperidine]-2(3H)-carboxylate [ACD/IUPAC Name]
2-Methoxyethyl-1'-(8-{[(3S)-tetrahydro-3-furanyloxy]carbonyl}-8-azabicyclo[3.2.1]oct-3-yl)-1H-spiro[isoquinoline-4,4'-piperidine]-2(3H)-carboxylat [German] [ACD/IUPAC Name]
Spiro[isoquinoline-4(1H),4'-piperidine]-2(3H)-carboxylic acid, 1'-[8-[[[(3S)-tetrahydro-3-furanyl]oxy]carbonyl]-8-azabicyclo[3.2.1]oct-3-yl]-, 2-methoxyethyl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 652.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.1±3.0 kJ/mol
Flash Point: 348.2±31.5 °C
Index of Refraction: 1.608
Molar Refractivity: 141.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 0.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.15
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 2.69
ACD/KOC (pH 7.4): 24.06
Polar Surface Area: 81 Å2
Polarizability: 56.2±0.5 10-24cm3
Surface Tension: 58.8±5.0 dyne/cm
Molar Volume: 409.9±5.0 cm3

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