methyl (2S,4S)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[2-(trifluoromethyl)benzamido]pyrrolidine-2-carboxylate

• ChemBase ID: 351605
• Molecular Formular: C23H25F3N2O4
• Molecular Mass: 450.4508096
• Monoisotopic Mass: 450.17664195
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2c(C(F)(F)F)cccc2)C1)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(c(c1)C)OC)NC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H25F3N2O4/c1-14-10-15(8-9-20(14)31-2)12-28-13-16(11-19(28)22(30)32-3)27-21(29)17-6-4-5-7-18(17)23(24,25)26/h4-10,16,19H,11-13H2,1-3H3,(H,27,29)/t16-,19-/m0/s1
• InChIKey: VWMWYSYGBXHMCQ-LPHOPBHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[2-(trifluoromethyl)benzamido]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[2-(trifluoromethyl)benzamido]pyrrolidine-2-carboxylate
• Synonyms: methyl (4S)-1-(4-methoxy-3-methylbenzyl)-4-{[2-(trifluoromethyl)benzoyl]amino}-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2561245
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4570882
• LogD (pH = 7.4): 3.8015568
• Log P: 3.8083138
• Molar Refractivity: 113.3085 cm^3
• Polarizability: 42.579994 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.42
• LOG S: -5.45
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5