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

• ChemBase ID: 824955
• Molecular Formular: C25H28N4O4
• Molecular Mass: 448.51422
• Monoisotopic Mass: 448.2110554
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2c(n3nccc3)cccc2)C1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1C[C@@H](C[C@H]1C(=O)OC)NC(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C25H28N4O4/c1-3-33-20-11-9-18(10-12-20)16-28-17-19(15-23(28)25(31)32-2)27-24(30)21-7-4-5-8-22(21)29-14-6-13-26-29/h4-14,19,23H,3,15-17H2,1-2H3,(H,27,30)/t19-,23+/m1/s1
• InChIKey: XPOCCIWEDAKGJU-XXBNENTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.201873
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.459998
• LogD (pH = 7.4): 2.8514893
• Log P: 2.8596706
• Molar Refractivity: 125.4039 cm^3
• Polarizability: 48.647373 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.0
• LOG S: -5.32
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 6