(3S,4R)-4-(3-fluorophenyl)-1-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}pyrrolidine-3-carboxylic acid

• ChemBase ID: 534975
• Molecular Formular: C16H17FN4O3S
• Molecular Mass: 364.3945832
• Monoisotopic Mass: 364.10053964
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CSc1nc(n[nH]1)C)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C16H17FN4O3S/c1-9-18-16(20-19-9)25-8-14(22)21-6-12(13(7-21)15(23)24)10-3-2-4-11(17)5-10/h2-5,12-13H,6-8H2,1H3,(H,23,24)(H,18,19,20)/t12-,13+/m0/s1
• InChIKey: PJDHHGDVVFJVKX-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(3-fluorophenyl)-1-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(3-fluorophenyl)-1-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(3-fluorophenyl)-1-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7168095
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.039924145
• LogD (pH = 7.4): -1.5578479
• Log P: 1.8254634
• Molar Refractivity: 92.0338 cm^3
• Polarizability: 34.37222 Å^3
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.75
• LOG S: -3.35
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 5