2-(4-fluorophenyl)-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]acetamide

• ChemBase ID: 218979
• Molecular Formular: C23H30FN5O2S
• Molecular Mass: 459.5800032
• Monoisotopic Mass: 459.21042445
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)[C@@H](NC(=O)Cc1ccc(F)cc1)CCSC)CC3
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC2(CC1)NCCc1c2nc[nH]1)NC(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H30FN5O2S/c1-32-13-7-19(28-20(30)14-16-2-4-17(24)5-3-16)22(31)29-11-8-23(9-12-29)21-18(6-10-27-23)25-15-26-21/h2-5,15,19,27H,6-14H2,1H3,(H,25,26)(H,28,30)/t19-/m0/s1
• InChIKey: KQOFFOBKIXVTCK-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-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]acetamide
• IUPAC Traditional name: 2-(4-fluorophenyl)-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]acetamide

Database IDs

• PubChem SID: 164274889
• PubChem CID: 16408912

CALCULATED PROPERTIES

• Acid pKa: 12.0219965
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6181656
• LogD (pH = 7.4): -0.060456615
• Log P: 0.79958344
• Molar Refractivity: 124.1226 cm^3
• Polarizability: 47.6694 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds