methyl (2S,4S)-1-[(3-fluorophenyl)methyl]-4-[4-(1H-pyrazol-1-yl)benzamido]pyrrolidine-2-carboxylate

• ChemBase ID: 568776
• Molecular Formular: C23H23FN4O3
• Molecular Mass: 422.4521232
• Monoisotopic Mass: 422.17541884
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2ccc(n3nccc3)cc2)C1)Cc1cc(F)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)F)NC(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C23H23FN4O3/c1-31-23(30)21-13-19(15-27(21)14-16-4-2-5-18(24)12-16)26-22(29)17-6-8-20(9-7-17)28-11-3-10-25-28/h2-12,19,21H,13-15H2,1H3,(H,26,29)/t19-,21-/m0/s1
• InChIKey: YQPAUKJIBUJQGE-FPOVZHCZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-1-[(3-fluorophenyl)methyl]-4-[4-(1H-pyrazol-1-yl)benzamido]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-1-[(3-fluorophenyl)methyl]-4-[4-(pyrazol-1-yl)benzamido]pyrrolidine-2-carboxylate
• Synonyms: methyl (4S)-1-(3-fluorobenzyl)-4-{[4-(1H-pyrazol-1-yl)benzoyl]amino}-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.460931
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.608134
• LogD (pH = 7.4): 2.8001459
• Log P: 2.8032358
• Molar Refractivity: 114.4085 cm^3
• Polarizability: 43.951622 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.69
• LOG S: -5.38
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6