ChemSpider 2D Image | (6S)-N-[(3S,5S)-1-(Cyclobutylmethyl)-5-(2,3-difluorophenyl)-2-oxo-3-piperidinyl]-2'-oxo-1',2',5,7-tetrahydrospiro[cyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-3-carboxamide | C31H29F2N5O3

(6S)-N-[(3S,5S)-1-(Cyclobutylmethyl)-5-(2,3-difluorophenyl)-2-oxo-3-piperidinyl]-2'-oxo-1',2',5,7-tetrahydrospiro[cyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-3-carboxamide

  • Molecular FormulaC31H29F2N5O3
  • Average mass557.591 Da
  • Monoisotopic mass557.223816 Da
  • ChemSpider ID76779077

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(6S)-N-[(3S,5S)-1-(Cyclobutylmethyl)-5-(2,3-difluorophenyl)-2-oxo-3-piperidinyl]-2'-oxo-1',2',5,7-tetrahydrospiro[cyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-3-carboxamide [ACD/IUPAC Name]
Spiro[6H-cyclopenta[b]pyridine-6,3'-[3H]pyrrolo[2,3-b]pyridine]-3-carboxamide, N-[(3S,5S)-1-(cyclobutylmethyl)-5-(2,3-difluorophenyl)-2-oxo-3-piperidinyl]-1',2',5,7-tetrahydro-2'-oxo-, (6S)- [ACD/Index 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: 759.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 110.6±3.0 kJ/mol
Flash Point: 412.8±32.9 °C
Index of Refraction: 1.676
Molar Refractivity: 144.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 105.93
ACD/KOC (pH 5.5): 977.32
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 106.84
ACD/KOC (pH 7.4): 985.69
Polar Surface Area: 104 Å2
Polarizability: 57.4±0.5 10-24cm3
Surface Tension: 72.5±5.0 dyne/cm
Molar Volume: 384.9±5.0 cm3

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