(3S,4R)-4-(4-fluorophenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 771697
• Molecular Formular: C17H15FN2O3
• Molecular Mass: 314.3110032
• Monoisotopic Mass: 314.10667057
• SMILES: N1(C(=O)c2cnccc2)C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cccnc1
• InChI: InChI=1S/C17H15FN2O3/c18-13-5-3-11(4-6-13)14-9-20(10-15(14)17(22)23)16(21)12-2-1-7-19-8-12/h1-8,14-15H,9-10H2,(H,22,23)/t14-,15+/m0/s1
• InChIKey: CXFDDQAEDZCZFU-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(4-fluorophenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(4-fluorophenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(4-fluorophenyl)-1-(pyridin-3-ylcarbonyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.024187
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19745086
• LogD (pH = 7.4): -1.768461
• Log P: 0.96208763
• Molar Refractivity: 81.1828 cm^3
• Polarizability: 30.578281 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.81
• LOG S: -2.18
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 3