3-{[1-(2-methoxybenzoyl)pyrrolidin-3-yl]methyl}benzoic acid

• ChemBase ID: 724493
• Molecular Formular: C20H21NO4
• Molecular Mass: 339.38504
• Monoisotopic Mass: 339.14705816
• SMILES: C(=O)(N1CC(Cc2cc(C(=O)O)ccc2)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)N1CCC(C1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C20H21NO4/c1-25-18-8-3-2-7-17(18)19(22)21-10-9-15(13-21)11-14-5-4-6-16(12-14)20(23)24/h2-8,12,15H,9-11,13H2,1H3,(H,23,24)
• InChIKey: XFKQYQJAFXYNGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(2-methoxybenzoyl)pyrrolidin-3-yl]methyl}benzoic acid
• IUPAC Traditional name: 3-{[1-(2-methoxybenzoyl)pyrrolidin-3-yl]methyl}benzoic acid
• Synonyms: 3-{[1-(2-methoxybenzoyl)-3-pyrrolidinyl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0447264
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6536998
• LogD (pH = 7.4): -0.012565239
• Log P: 3.120293
• Molar Refractivity: 95.3578 cm^3
• Polarizability: 36.080803 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.86
• LOG S: -4.12
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5