5-ethyl-1'-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 696899
• Molecular Formular: C19H26N4O2S
• Molecular Mass: 374.50034
• Monoisotopic Mass: 374.17764709
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)c1oc(cc1)CSC)CC2
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCC2(CC1)N(CC)CCc1c2nc[nH]1
• InChI: InChI=1S/C19H26N4O2S/c1-3-23-9-6-15-17(21-13-20-15)19(23)7-10-22(11-8-19)18(24)16-5-4-14(25-16)12-26-2/h4-5,13H,3,6-12H2,1-2H3,(H,20,21)
• InChIKey: DTRULVBMRXOYFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-1'-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-ethyl-1'-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-ethyl-1'-{5-[(methylthio)methyl]-2-furoyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8839371
• LogD (pH = 7.4): 0.5704005
• Log P: 0.99703175
• Molar Refractivity: 105.4299 cm^3
• Polarizability: 39.7585 Å^3
• Polar Surface Area: 65.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.45
• LOG S: -3.17
• Polar Surface Area: 65.37 Å^2
• Rotatable Bonds: 4