3,4-dimethoxy-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: 219095
• Molecular Formular: C24H33N5O4S
• Molecular Mass: 487.61492
• Monoisotopic Mass: 487.22532556
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)[C@@H](NC(=O)c1cc(c(cc1)OC)OC)CCSC)CC3
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC2(CC1)NCCc1c2nc[nH]1)NC(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C24H33N5O4S/c1-32-19-5-4-16(14-20(19)33-2)22(30)28-18(7-13-34-3)23(31)29-11-8-24(9-12-29)21-17(6-10-27-24)25-15-26-21/h4-5,14-15,18,27H,6-13H2,1-3H3,(H,25,26)(H,28,30)/t18-/m0/s1
• InChIKey: MLZIFJLNQNNIPT-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethoxy-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: 3,4-dimethoxy-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: 164275005
• PubChem CID: 16409014

CALCULATED PROPERTIES

• Acid pKa: 12.953297
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.0563788
• LogD (pH = 7.4): -0.49866098
• Log P: 0.36137357
• Molar Refractivity: 132.7812 cm^3
• Polarizability: 50.995575 Å^3
• Polar Surface Area: 108.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds