N-[(2S)-1-oxo-3-phenyl-1-{1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-2-yl]furan-2-carboxamide

• ChemBase ID: 218353
• Molecular Formular: C24H27N5O3
• Molecular Mass: 433.50288
• Monoisotopic Mass: 433.21138975
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)[C@@H](NC(=O)c1occc1)Cc1ccccc1)CC3
• Canonical SMILES: O=C([C@@H](NC(=O)c1ccco1)Cc1ccccc1)N1CCC2(CC1)NCCc1c2nc[nH]1
• InChI: InChI=1S/C24H27N5O3/c30-22(20-7-4-14-32-20)28-19(15-17-5-2-1-3-6-17)23(31)29-12-9-24(10-13-29)21-18(8-11-27-24)25-16-26-21/h1-7,14,16,19,27H,8-13,15H2,(H,25,26)(H,28,30)/t19-/m0/s1
• InChIKey: CVFOSZGCGDKQLF-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-oxo-3-phenyl-1-{1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-2-yl]furan-2-carboxamide
• IUPAC Traditional name: N-[(2S)-1-oxo-3-phenyl-1-{1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-2-yl]furan-2-carboxamide

Database IDs

• PubChem SID: 164274263
• PubChem CID: 16408322

CALCULATED PROPERTIES

• Acid pKa: 12.927806
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6758916
• LogD (pH = 7.4): -0.118173845
• Log P: 0.74186075
• Molar Refractivity: 119.776 cm^3
• Polarizability: 45.664326 Å^3
• Polar Surface Area: 103.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds