1-[(4-hydroxy-3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 740189
• Molecular Formular: C13H15NO5
• Molecular Mass: 265.2619
• Monoisotopic Mass: 265.09502259
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)CN1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C13H15NO5/c1-19-11-4-8(2-3-10(11)15)6-14-7-9(13(17)18)5-12(14)16/h2-4,9,15H,5-7H2,1H3,(H,17,18)
• InChIKey: KCHWRFGQCJJLQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-hydroxy-3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(4-hydroxy-3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(4-hydroxy-3-methoxybenzyl)-5-oxopyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.593764
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6154343
• LogD (pH = 7.4): -3.0605264
• Log P: 0.28595528
• Molar Refractivity: 66.2972 cm^3
• Polarizability: 25.58769 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.57
• LOG S: -1.62
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 4