(3S,4R)-4-(3-fluorophenyl)-1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 639621
• Molecular Formular: C18H16FN3O3S
• Molecular Mass: 373.4013432
• Monoisotopic Mass: 373.08964061
• SMILES: c12nc(CC(=O)N3C[C@H]([C@@H](C3)c3cc(F)ccc3)C(=O)O)cn1ccs2
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)Cc1nc2n(c1)ccs2
• InChI: InChI=1S/C18H16FN3O3S/c19-12-3-1-2-11(6-12)14-9-22(10-15(14)17(24)25)16(23)7-13-8-21-4-5-26-18(21)20-13/h1-6,8,14-15H,7,9-10H2,(H,24,25)/t14-,15+/m0/s1
• InChIKey: GRCIWZNZTQJUCT-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(3-fluorophenyl)-1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(3-fluorophenyl)-1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(3-fluorophenyl)-1-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.7008257
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.78790474
• LogD (pH = 7.4): -0.9516835
• Log P: 1.4060434
• Molar Refractivity: 104.4735 cm^3
• Polarizability: 35.244553 Å^3
• Polar Surface Area: 74.91 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: 3.04
• LOG S: -4.52
• Polar Surface Area: 74.91 Å^2
• Rotatable Bonds: 4