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

• ChemBase ID: 706994
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(Cc1oc(cc1)C1OCCCC1)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)Cc1ccc(o1)C1CCCCO1)nc[nH]2
• InChI: InChI=1S/C21H30N4O2/c1-24-10-7-17-20(23-15-22-17)21(24)8-11-25(12-9-21)14-16-5-6-19(27-16)18-4-2-3-13-26-18/h5-6,15,18H,2-4,7-14H2,1H3,(H,22,23)
• InChIKey: ADSQEEABIBYPSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1'-{[5-(oxan-2-yl)furan-2-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-methyl-1'-{[5-(oxan-2-yl)furan-2-yl]methyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-methyl-1'-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.95564
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5286872
• LogD (pH = 7.4): 0.16282317
• Log P: 1.3544167
• Molar Refractivity: 106.082 cm^3
• Polarizability: 40.852505 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.15
• LOG S: -1.88
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3