3-methoxy-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: 219024
• Molecular Formular: C23H31N5O3S
• Molecular Mass: 457.58894
• Monoisotopic Mass: 457.21476088
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)[C@@H](NC(=O)c1cc(OC)ccc1)CCSC)CC3
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC2(CC1)NCCc1c2nc[nH]1)NC(=O)c1cccc(c1)OC
• InChI: InChI=1S/C23H31N5O3S/c1-31-17-5-3-4-16(14-17)21(29)27-19(7-13-32-2)22(30)28-11-8-23(9-12-28)20-18(6-10-26-23)24-15-25-20/h3-5,14-15,19,26H,6-13H2,1-2H3,(H,24,25)(H,27,29)/t19-/m0/s1
• InChIKey: IZZYWZKFZALMTO-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-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: 3-methoxy-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: 164274934
• PubChem CID: 16408950

CALCULATED PROPERTIES

• Acid pKa: 12.951335
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8987076
• LogD (pH = 7.4): -0.3409897
• Log P: 0.5190448
• Molar Refractivity: 126.318 cm^3
• Polarizability: 48.460453 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds