ChemSpider 2D Image | N-(2-{(1S,2S,4R)-2-Hydroxy-7,7-dimethyl-1-[(1'H-spiro[indene-1,4'-piperidin]-1'-ylsulfonyl)methyl]bicyclo[2.2.1]hept-2-yl}ethyl)nicotinamide | C31H39N3O4S

N-(2-{(1S,2S,4R)-2-Hydroxy-7,7-dimethyl-1-[(1'H-spiro[indene-1,4'-piperidin]-1'-ylsulfonyl)methyl]bicyclo[2.2.1]hept-2-yl}ethyl)nicotinamide

  • Molecular FormulaC31H39N3O4S
  • Average mass549.724 Da
  • Monoisotopic mass549.266113 Da
  • ChemSpider ID8568223

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

3-Pyridinecarboxamide, N-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-[(spiro[1H-indene-1,4'-piperidin]-1'-ylsulfonyl)methyl]bicyclo[2.2.1]hept-2-yl]ethyl]- [ACD/Index Name]
N-(2-{(1S,2S,4R)-2-Hydroxy-7,7-dimethyl-1-[(1'H-spiro[indene-1,4'-piperidin]-1'-ylsulfonyl)methyl]bicyclo[2.2.1]hept-2-yl}ethyl)nicotinamid [German] [ACD/IUPAC Name]
N-(2-{(1S,2S,4R)-2-Hydroxy-7,7-dimethyl-1-[(1'H-spiro[indene-1,4'-piperidin]-1'-ylsulfonyl)methyl]bicyclo[2.2.1]hept-2-yl}ethyl)nicotinamide [ACD/IUPAC Name]
N-(2-{(1S,2S,4R)-2-Hydroxy-7,7-diméthyl-1-[(1'H-spiro[indene-1,4'-piperidin]-1'-ylsulfonyl)méthyl]bicyclo[2.2.1]hept-2-yl}éthyl)nicotinamide [French] [ACD/IUPAC Name]
N-(2-{(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-[(1'H-spiro[indene-1,4'-piperidin]-1'-ylsulfonyl)methyl]bicyclo[2.2.1]hept-2-yl}ethyl)pyridine-3-carboxamide
3N-{2-[2-hydroxy-7,7-dimethyl-1-spiro[1H-indene-1,4'-(hexahydropyridine)]-1-ylsulfonylmethyl-(1S,2S,4R)-bicyclo[2.2.1]hept-2-yl]ethyl}nicotinamide
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL340964/

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.652
Molar Refractivity: 151.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 704.93
ACD/KOC (pH 5.5): 3795.25
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 710.97
ACD/KOC (pH 7.4): 3827.74
Polar Surface Area: 108 Å2
Polarizability: 60.1±0.5 10-24cm3
Surface Tension: 66.0±5.0 dyne/cm
Molar Volume: 414.7±5.0 cm3

Click to predict properties on the Chemicalize site


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