2-(4-ethoxyphenyl)-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: 218850
• Molecular Formular: C25H35N5O3S
• Molecular Mass: 485.6421
• Monoisotopic Mass: 485.24606101
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)[C@@H](NC(=O)Cc1ccc(cc1)OCC)CCSC)CC3
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC2(CC1)NCCc1c2nc[nH]1)NC(=O)Cc1ccc(cc1)OCC
• InChI: InChI=1S/C25H35N5O3S/c1-3-33-19-6-4-18(5-7-19)16-22(31)29-21(9-15-34-2)24(32)30-13-10-25(11-14-30)23-20(8-12-28-25)26-17-27-23/h4-7,17,21,28H,3,8-16H2,1-2H3,(H,26,27)(H,29,31)/t21-/m0/s1
• InChIKey: PPUKJROORCZUNU-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethoxyphenyl)-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-ethoxyphenyl)-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: 164274760
• PubChem CID: 16408795

CALCULATED PROPERTIES

• Acid pKa: 12.445586
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5617332
• LogD (pH = 7.4): -0.004017978
• Log P: 0.8560182
• Molar Refractivity: 135.118 cm^3
• Polarizability: 52.349266 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds