methyl (2S,4R)-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-hydroxypyrrolidine-2-carboxylate

• ChemBase ID: 536431
• Molecular Formular: C16H18FN3O3
• Molecular Mass: 319.3308232
• Monoisotopic Mass: 319.13321967
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)O)Cc1c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1c[nH]nc1c1ccc(cc1)F)O
• InChI: InChI=1S/C16H18FN3O3/c1-23-16(22)14-6-13(21)9-20(14)8-11-7-18-19-15(11)10-2-4-12(17)5-3-10/h2-5,7,13-14,21H,6,8-9H2,1H3,(H,18,19)/t13-,14+/m1/s1
• InChIKey: YEIHENXVTAIUJH-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-hydroxypyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-hydroxypyrrolidine-2-carboxylate
• Synonyms: methyl (2S*,4R*)-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-hydroxypyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.328931
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6206628
• LogD (pH = 7.4): 1.4549396
• Log P: 1.4885377
• Molar Refractivity: 82.7266 cm^3
• Polarizability: 32.825428 Å^3
• Polar Surface Area: 78.45 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: 1.4
• LOG S: -1.71
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 5