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

• ChemBase ID: 668403
• Molecular Formular: C16H17FN4O3
• Molecular Mass: 332.3295832
• Monoisotopic Mass: 332.12846864
• SMILES: N1(C(=O)Cc2nc(n[nH]2)C)C[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)Cc1[nH]nc(n1)C
• InChI: InChI=1S/C16H17FN4O3/c1-9-18-14(20-19-9)6-15(22)21-7-12(13(8-21)16(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: QKSHFZOJHDTCMY-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)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(3-fluorophenyl)-1-[2-(5-methyl-2H-1,2,4-triazol-3-yl)acetyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(3-fluorophenyl)-1-[(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7771811
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.39220345
• LogD (pH = 7.4): -1.9834085
• Log P: 1.2443342
• Molar Refractivity: 84.3542 cm^3
• Polarizability: 31.298397 Å^3
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.72
• LOG S: -2.24
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 4