5-[(3S,4R)-3-carboxy-4-(3-fluorophenyl)pyrrolidine-1-carbonyl]-1H-imidazole-4-carboxylic acid

• ChemBase ID: 664842
• Molecular Formular: C16H14FN3O5
• Molecular Mass: 347.2978632
• Monoisotopic Mass: 347.09174878
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N1C[C@H]([C@@H](C1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1[nH]cnc1C(=O)O
• InChI: InChI=1S/C16H14FN3O5/c17-9-3-1-2-8(4-9)10-5-20(6-11(10)15(22)23)14(21)12-13(16(24)25)19-7-18-12/h1-4,7,10-11H,5-6H2,(H,18,19)(H,22,23)(H,24,25)/t10-,11+/m0/s1
• InChIKey: ZPYQXPKDSMTZGM-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3S,4R)-3-carboxy-4-(3-fluorophenyl)pyrrolidine-1-carbonyl]-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 5-[(3S,4R)-3-carboxy-4-(3-fluorophenyl)pyrrolidine-1-carbonyl]-1H-imidazole-4-carboxylic acid
• Synonyms: 5-{[(3S*,4R*)-3-carboxy-4-(3-fluorophenyl)pyrrolidin-1-yl]carbonyl}-1H-imidazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.2933013
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.8498251
• LogD (pH = 7.4): -5.7563925
• Log P: 0.043234527
• Molar Refractivity: 83.0562 cm^3
• Polarizability: 30.846897 Å^3
• Polar Surface Area: 123.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.61
• LOG S: -2.25
• Polar Surface Area: 123.59 Å^2
• Rotatable Bonds: 4