4-methyl-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: 217736
• Molecular Formular: C23H31N5O2S
• Molecular Mass: 441.58954
• Monoisotopic Mass: 441.21984626
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)[C@@H](NC(=O)c1ccc(cc1)C)CCSC)CC3
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC2(CC1)NCCc1c2nc[nH]1)NC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C23H31N5O2S/c1-16-3-5-17(6-4-16)21(29)27-19(8-14-31-2)22(30)28-12-9-23(10-13-28)20-18(7-11-26-23)24-15-25-20/h3-6,15,19,26H,7-14H2,1-2H3,(H,24,25)(H,27,29)/t19-/m0/s1
• InChIKey: GZYJGTSKUHDDQG-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-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-methyl-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: 164273646
• PubChem CID: 16407732

CALCULATED PROPERTIES

• Acid pKa: 12.958104
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.227615
• LogD (pH = 7.4): 0.33010295
• Log P: 1.1901375
• Molar Refractivity: 124.896 cm^3
• Polarizability: 47.693733 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds