(3S,4R)-4-(4-fluorophenyl)-1-(6-oxo-1,6-dihydropyridine-3-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 381800
• Molecular Formular: C17H15FN2O4
• Molecular Mass: 330.3104032
• Monoisotopic Mass: 330.10158519
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)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)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C17H15FN2O4/c18-12-4-1-10(2-5-12)13-8-20(9-14(13)17(23)24)16(22)11-3-6-15(21)19-7-11/h1-7,13-14H,8-9H2,(H,19,21)(H,23,24)/t13-,14+/m0/s1
• InChIKey: RPCSOYLIYAORJB-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(4-fluorophenyl)-1-(6-oxo-1,6-dihydropyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(4-fluorophenyl)-1-(6-oxo-1H-pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(4-fluorophenyl)-1-[(6-oxo-1,6-dihydropyridin-3-yl)carbonyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.133268
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.86379737
• LogD (pH = 7.4): -2.5597384
• Log P: 0.51825345
• Molar Refractivity: 84.07 cm^3
• Polarizability: 31.350756 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.07
• LOG S: -2.98
• Polar Surface Area: 90.47 Å^2
• Rotatable Bonds: 3