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

• ChemBase ID: 386946
• Molecular Formular: C20H21NO3
• Molecular Mass: 323.38564
• Monoisotopic Mass: 323.15214354
• SMILES: N1(C(=O)Cc2ccccc2)CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C20H21NO3/c22-19(13-15-5-2-1-3-6-15)21-10-9-17(14-21)11-16-7-4-8-18(12-16)20(23)24/h1-8,12,17H,9-11,13-14H2,(H,23,24)
• InChIKey: XOYBIHIEYQOQLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.044725
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7915363
• LogD (pH = 7.4): 0.12527141
• Log P: 3.2581294
• Molar Refractivity: 92.946 cm^3
• Polarizability: 35.611065 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.59
• LOG S: -4.62
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5