1-(3-methanesulfonamido-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 779630
• Molecular Formular: C13H16N2O6S
• Molecular Mass: 328.34094
• Monoisotopic Mass: 328.07290724
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc(NS(=O)(=O)C)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NS(=O)(=O)C)N1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C13H16N2O6S/c1-21-11-4-3-9(6-10(11)14-22(2,19)20)15-7-8(13(17)18)5-12(15)16/h3-4,6,8,14H,5,7H2,1-2H3,(H,17,18)
• InChIKey: CKRZNQBQSCOVBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methanesulfonamido-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(3-methanesulfonamido-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-{4-methoxy-3-[(methylsulfonyl)amino]phenyl}-5-oxopyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2340457
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.3529677
• LogD (pH = 7.4): -4.761768
• Log P: -1.1038549
• Molar Refractivity: 76.1645 cm^3
• Polarizability: 30.376253 Å^3
• Polar Surface Area: 113.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.59
• LOG S: -2.1
• Polar Surface Area: 113.01 Å^2
• Rotatable Bonds: 4