(3S,4R)-4-(4-fluorophenyl)-1-[3-(pyridin-4-yl)propanoyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 766766
• Molecular Formular: C19H19FN2O3
• Molecular Mass: 342.3641632
• Monoisotopic Mass: 342.1379707
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1ccncc1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCc1ccncc1
• InChI: InChI=1S/C19H19FN2O3/c20-15-4-2-14(3-5-15)16-11-22(12-17(16)19(24)25)18(23)6-1-13-7-9-21-10-8-13/h2-5,7-10,16-17H,1,6,11-12H2,(H,24,25)/t16-,17+/m0/s1
• InChIKey: GNGHKNMJJVDHOQ-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(4-fluorophenyl)-1-[3-(pyridin-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(4-fluorophenyl)-1-[3-(pyridin-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(4-fluorophenyl)-1-(3-pyridin-4-ylpropanoyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0209637
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5341674
• LogD (pH = 7.4): -1.0851649
• Log P: 0.8261639
• Molar Refractivity: 89.8352 cm^3
• Polarizability: 34.44417 Å^3
• Polar Surface Area: 70.5 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: 2.0
• LOG S: -2.1
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 5