4-bromo-N-[(2S)-4-(methylsulfanyl)-1-oxo-1-{1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}butan-2-yl]benzamide

• ChemBase ID: 218276
• Molecular Formular: C22H28BrN5O2S
• Molecular Mass: 506.45902
• Monoisotopic Mass: 505.11470816
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)[C@@H](NC(=O)c1ccc(cc1)Br)CCSC)CC3
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC2(CC1)NCCc1c2nc[nH]1)NC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C22H28BrN5O2S/c1-31-13-7-18(27-20(29)15-2-4-16(23)5-3-15)21(30)28-11-8-22(9-12-28)19-17(6-10-26-22)24-14-25-19/h2-5,14,18,26H,6-13H2,1H3,(H,24,25)(H,27,29)/t18-/m0/s1
• InChIKey: MULNGVGDXOWVCA-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-[(2S)-4-(methylsulfanyl)-1-oxo-1-{1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}butan-2-yl]benzamide
• IUPAC Traditional name: 4-bromo-N-[(2S)-4-(methylsulfanyl)-1-oxo-1-{1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}butan-2-yl]benzamide

Database IDs

• PubChem SID: 164274186
• PubChem CID: 16408249

CALCULATED PROPERTIES

• Acid pKa: 12.954359
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.9722838
• LogD (pH = 7.4): 0.5854342
• Log P: 1.4454688
• Molar Refractivity: 127.4776 cm^3
• Polarizability: 48.71206 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds