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

• ChemBase ID: 218119
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)[C@@H](NC(=O)c1occc1)C)CC3
• Canonical SMILES: O=C([C@@H](NC(=O)c1ccco1)C)N1CCC2(CC1)NCCc1c2nc[nH]1
• InChI: InChI=1S/C18H23N5O3/c1-12(22-16(24)14-3-2-10-26-14)17(25)23-8-5-18(6-9-23)15-13(4-7-21-18)19-11-20-15/h2-3,10-12,21H,4-9H2,1H3,(H,19,20)(H,22,24)/t12-/m0/s1
• InChIKey: JQBOIGWHYPDAGZ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274029
• PubChem CID: 16408097

CALCULATED PROPERTIES

• Acid pKa: 12.92842
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.332218
• LogD (pH = 7.4): -1.7745003
• Log P: -0.9144656
• Molar Refractivity: 95.157 cm^3
• Polarizability: 36.116924 Å^3
• Polar Surface Area: 103.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds