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

• ChemBase ID: 515415
• Molecular Formular: C17H17FN2O3S
• Molecular Mass: 348.3918832
• Monoisotopic Mass: 348.09439163
• SMILES: N1(C(=O)Cc2nc(sc2)C)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)Cc1csc(n1)C
• InChI: InChI=1S/C17H17FN2O3S/c1-10-19-13(9-24-10)6-16(21)20-7-14(15(8-20)17(22)23)11-2-4-12(18)5-3-11/h2-5,9,14-15H,6-8H2,1H3,(H,22,23)/t14-,15+/m0/s1
• InChIKey: HYTIGOSJDBCKOC-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(4-fluorophenyl)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(4-fluorophenyl)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.383458
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.64374495
• LogD (pH = 7.4): -1.0968089
• Log P: 1.6147366
• Molar Refractivity: 86.6682 cm^3
• Polarizability: 33.123337 Å^3
• Polar Surface Area: 70.5 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: 1.87
• LOG S: -3.34
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 4