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

• ChemBase ID: 400113
• Molecular Formular: C23H25F3N2O4
• Molecular Mass: 450.4508096
• Monoisotopic Mass: 450.17664195
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2ccc(C(F)(F)F)cc2)C1)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1C[C@@H](C[C@H]1C(=O)OC)NC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C23H25F3N2O4/c1-3-32-20-7-5-4-6-16(20)13-28-14-18(12-19(28)22(30)31-2)27-21(29)15-8-10-17(11-9-15)23(24,25)26/h4-11,18-19H,3,12-14H2,1-2H3,(H,27,29)/t18-,19+/m1/s1
• InChIKey: HWLNOKAJCNRMPA-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.827651
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4190235
• LogD (pH = 7.4): 3.6478417
• Log P: 3.6517005
• Molar Refractivity: 113.0159 cm^3
• Polarizability: 42.650135 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: 4.66
• LOG S: -5.9
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5