1-{[3-(furan-2-yl)phenyl]methyl}-3-phenylpyrrolidin-3-ol

• ChemBase ID: 687840
• Molecular Formular: C21H21NO2
• Molecular Mass: 319.39694
• Monoisotopic Mass: 319.15722892
• SMILES: C1(CN(Cc2cc(c3occc3)ccc2)CC1)(c1ccccc1)O
• Canonical SMILES: OC1(CCN(C1)Cc1cccc(c1)c1ccco1)c1ccccc1
• InChI: InChI=1S/C21H21NO2/c23-21(19-8-2-1-3-9-19)11-12-22(16-21)15-17-6-4-7-18(14-17)20-10-5-13-24-20/h1-10,13-14,23H,11-12,15-16H2
• InChIKey: JPBDLCWMYXIMNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(furan-2-yl)phenyl]methyl}-3-phenylpyrrolidin-3-ol
• IUPAC Traditional name: 1-{[3-(furan-2-yl)phenyl]methyl}-3-phenylpyrrolidin-3-ol
• Synonyms: 1-[3-(2-furyl)benzyl]-3-phenylpyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.669755
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.27983844
• LogD (pH = 7.4): 1.8231109
• Log P: 3.5284562
• Molar Refractivity: 95.4889 cm^3
• Polarizability: 38.42444 Å^3
• Polar Surface Area: 36.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.47
• LOG S: -3.48
• Polar Surface Area: 36.61 Å^2
• Rotatable Bonds: 4