2-[3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]benzene-1,3-diol

• ChemBase ID: 734177
• Molecular Formular: C18H19NO4
• Molecular Mass: 313.34776
• Monoisotopic Mass: 313.13140809
• SMILES: C(=O)(N1CC(c2c(C)cccc2)(CC1)O)c1c(O)cccc1O
• Canonical SMILES: Cc1ccccc1C1(O)CCN(C1)C(=O)c1c(O)cccc1O
• InChI: InChI=1S/C18H19NO4/c1-12-5-2-3-6-13(12)18(23)9-10-19(11-18)17(22)16-14(20)7-4-8-15(16)21/h2-8,20-21,23H,9-11H2,1H3
• InChIKey: FOXHWNWVFXBKPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]benzene-1,3-diol
• IUPAC Traditional name: 2-[3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]benzene-1,3-diol
• Synonyms: 2-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.021024
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.3825736
• LogD (pH = 7.4): 3.2904868
• Log P: 3.3838706
• Molar Refractivity: 87.2939 cm^3
• Polarizability: 32.993546 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.63
• LOG S: -2.3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 2