N-[(2S)-1-oxo-3-phenyl-1-{1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-2-yl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 217856
• Molecular Formular: C27H29N5O4
• Molecular Mass: 487.55026
• Monoisotopic Mass: 487.22195443
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)[C@@H](NC(=O)c1cc2c(OCO2)cc1)Cc1ccccc1)CC3
• Canonical SMILES: O=C([C@@H](NC(=O)c1ccc2c(c1)OCO2)Cc1ccccc1)N1CCC2(CC1)NCCc1c2nc[nH]1
• InChI: InChI=1S/C27H29N5O4/c33-25(19-6-7-22-23(15-19)36-17-35-22)31-21(14-18-4-2-1-3-5-18)26(34)32-12-9-27(10-13-32)24-20(8-11-30-27)28-16-29-24/h1-7,15-16,21,30H,8-14,17H2,(H,28,29)(H,31,33)/t21-/m0/s1
• InChIKey: PADAHNXVAHLPJN-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-oxo-3-phenyl-1-{1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-2-yl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-[(2S)-1-oxo-3-phenyl-1-{1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-2-yl]-2H-1,3-benzodioxole-5-carboxamide

Database IDs

• PubChem SID: 164273766
• PubChem CID: 16407847

CALCULATED PROPERTIES

• Acid pKa: 12.9515
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.1129049
• LogD (pH = 7.4): 0.444813
• Log P: 1.3048476
• Molar Refractivity: 133.152 cm^3
• Polarizability: 51.257244 Å^3
• Polar Surface Area: 108.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds