methyl (2S,4R)-1-[(3-methoxyphenyl)methyl]-4-{2-[3-(trifluoromethyl)phenyl]acetamido}pyrrolidine-2-carboxylate

• ChemBase ID: 789908
• Molecular Formular: C23H25F3N2O4
• Molecular Mass: 450.4508096
• Monoisotopic Mass: 450.17664195
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)NC(=O)Cc1cc(C(F)(F)F)ccc1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C[C@@H](C[C@H]1C(=O)OC)NC(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H25F3N2O4/c1-31-19-8-4-6-16(10-19)13-28-14-18(12-20(28)22(30)32-2)27-21(29)11-15-5-3-7-17(9-15)23(24,25)26/h3-10,18,20H,11-14H2,1-2H3,(H,27,29)/t18-,20+/m1/s1
• InChIKey: UFNPNCLKZGGGKV-QUCCMNQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-1-[(3-methoxyphenyl)methyl]-4-{2-[3-(trifluoromethyl)phenyl]acetamido}pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-1-[(3-methoxyphenyl)methyl]-4-{2-[3-(trifluoromethyl)phenyl]acetamido}pyrrolidine-2-carboxylate
• Synonyms: methyl (4R)-1-(3-methoxybenzyl)-4-({[3-(trifluoromethyl)phenyl]acetyl}amino)-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.941924
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8720322
• LogD (pH = 7.4): 3.2667706
• Log P: 3.275058
• Molar Refractivity: 112.3187 cm^3
• Polarizability: 42.85282 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.76
• LOG S: -5.04
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6