2-[1-(3-fluoro-2-methoxybenzoyl)pyrrolidin-3-yl]benzoic acid

• ChemBase ID: 569577
• Molecular Formular: C19H18FNO4
• Molecular Mass: 343.3489232
• Monoisotopic Mass: 343.12198628
• SMILES: C(=O)(c1c(c(F)ccc1)OC)N1CC(c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: COc1c(F)cccc1C(=O)N1CCC(C1)c1ccccc1C(=O)O
• InChI: InChI=1S/C19H18FNO4/c1-25-17-15(7-4-8-16(17)20)18(22)21-10-9-12(11-21)13-5-2-3-6-14(13)19(23)24/h2-8,12H,9-11H2,1H3,(H,23,24)
• InChIKey: VDXSCIRIAYGFTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8783948
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.191898
• LogD (pH = 7.4): -0.4061941
• Log P: 2.8184261
• Molar Refractivity: 90.9732 cm^3
• Polarizability: 33.95417 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.63
• LOG S: -3.95
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4