1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-3-phenylpyrrolidin-3-ol

• ChemBase ID: 516507
• Molecular Formular: C21H23NO2
• Molecular Mass: 321.41282
• Monoisotopic Mass: 321.17287898
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)CN1CC(CC1)(c1ccccc1)O
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)CN1CCC(C1)(O)c1ccccc1
• InChI: InChI=1S/C21H23NO2/c1-15-8-9-19-18(12-15)16(2)20(24-19)13-22-11-10-21(23,14-22)17-6-4-3-5-7-17/h3-9,12,23H,10-11,13-14H2,1-2H3
• InChIKey: HIKFSKHYDHCQNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-3-phenylpyrrolidin-3-ol
• IUPAC Traditional name: 1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-3-phenylpyrrolidin-3-ol
• Synonyms: 1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-3-phenyl-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.669941
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5692829
• LogD (pH = 7.4): 1.928799
• Log P: 3.9269516
• Molar Refractivity: 96.7628 cm^3
• Polarizability: 38.49853 Å^3
• Polar Surface Area: 36.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.65
• LOG S: -4.64
• Polar Surface Area: 36.61 Å^2
• Rotatable Bonds: 3