ChemSpider 2D Image | Cyclobutyl 1-(3-{8-[(3R)-3-amino-1-piperidinyl]-7-(2-butyn-1-yl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl}propyl)-4-piperidinecarboxylate | C28H41N7O4

Cyclobutyl 1-(3-{8-[(3R)-3-amino-1-piperidinyl]-7-(2-butyn-1-yl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl}propyl)-4-piperidinecarboxylate

  • Molecular FormulaC28H41N7O4
  • Average mass539.670 Da
  • Monoisotopic mass539.322021 Da
  • ChemSpider ID76780944

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-(3-{8-[(3R)-3-Amino-1-pipéridinyl]-7-(2-butyn-1-yl)-3-méthyl-2,6-dioxo-2,3,6,7-tétrahydro-1H-purin-1-yl}propyl)-4-pipéridinecarboxylate de cyclobutyle [French] [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 1-[3-[8-[(3R)-3-amino-1-piperidinyl]-7-(2-butyn-1-yl)-2,3,6,7-tetrahydro-3-methyl-2,6-dioxo-1H-purin-1-yl]propyl]-, cyclobutyl ester [ACD/Index Name]
Cyclobutyl 1-(3-{8-[(3R)-3-amino-1-piperidinyl]-7-(2-butyn-1-yl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl}propyl)-4-piperidinecarboxylate [ACD/IUPAC Name]
Cyclobutyl-1-(3-{8-[(3R)-3-amino-1-piperidinyl]-7-(2-butin-1-yl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl}propyl)-4-piperidincarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 717.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.9±3.0 kJ/mol
Flash Point: 387.9±35.7 °C
Index of Refraction: 1.674
Molar Refractivity: 147.2±0.5 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 2.19
ACD/LogD (pH 5.5): -1.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 117 Å2
Polarizability: 58.3±0.5 10-24cm3
Surface Tension: 57.6±7.0 dyne/cm
Molar Volume: 392.1±7.0 cm3

Click to predict properties on the Chemicalize site


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