6-{[3-(furan-2-yl)phenyl]methyl}-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 373666
• Molecular Formular: C27H31N3O2
• Molecular Mass: 429.55394
• Monoisotopic Mass: 429.24162725
• SMILES: C12(C(C1)C(=O)NCCCc1ccncc1)CCN(Cc1cc(c3occc3)ccc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1cccc(c1)c1ccco1)NCCCc1ccncc1
• InChI: InChI=1S/C27H31N3O2/c31-26(29-12-2-5-21-8-13-28-14-9-21)24-19-27(24)10-15-30(16-11-27)20-22-4-1-6-23(18-22)25-7-3-17-32-25/h1,3-4,6-9,13-14,17-18,24H,2,5,10-12,15-16,19-20H2,(H,29,31)
• InChIKey: QZBFLKPSPVWUMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[3-(furan-2-yl)phenyl]methyl}-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-{[3-(furan-2-yl)phenyl]methyl}-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-[3-(2-furyl)benzyl]-N-[3-(4-pyridinyl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.674155
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.31288552
• LogD (pH = 7.4): 2.1241925
• Log P: 3.4753296
• Molar Refractivity: 126.2618 cm^3
• Polarizability: 50.24612 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.33
• LOG S: -5.17
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 8