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

• ChemBase ID: 418237
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)c1oc(cc1)CSC)CC2
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C18H24N4O2S/c1-21-8-5-14-16(20-12-19-14)18(21)6-9-22(10-7-18)17(23)15-4-3-13(24-15)11-25-2/h3-4,12H,5-11H2,1-2H3,(H,19,20)
• InChIKey: DYEQTNXCIYJZRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.95562
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0138958
• LogD (pH = 7.4): 0.34482324
• Log P: 0.6402238
• Molar Refractivity: 100.6813 cm^3
• Polarizability: 37.921455 Å^3
• Polar Surface Area: 65.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.92
• LOG S: -2.61
• Polar Surface Area: 65.37 Å^2
• Rotatable Bonds: 3