(2S,4R)-4-(dimethylamino)-1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 370290
• Molecular Formular: C17H20FN3O2S
• Molecular Mass: 349.4230032
• Monoisotopic Mass: 349.12602612
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)Cc1nc(cs1)c1ccc(cc1)F
• Canonical SMILES: CN([C@@H]1C[C@H](N(C1)Cc1scc(n1)c1ccc(cc1)F)C(=O)O)C
• InChI: InChI=1S/C17H20FN3O2S/c1-20(2)13-7-15(17(22)23)21(8-13)9-16-19-14(10-24-16)11-3-5-12(18)6-4-11/h3-6,10,13,15H,7-9H2,1-2H3,(H,22,23)/t13-,15+/m1/s1
• InChIKey: LXUVTVDEWABDLD-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(dimethylamino)-1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4R)-4-(dimethylamino)-1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}pyrrolidine-2-carboxylic acid
• Synonyms: (4R)-4-(dimethylamino)-1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4055805
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.27826172
• LogD (pH = 7.4): -0.25301543
• Log P: -0.25196156
• Molar Refractivity: 90.5323 cm^3
• Polarizability: 36.282993 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.82
• LOG S: -6.23
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5