methyl (2S,4S)-1-(2-methylpropyl)-4-{2-[4-(trifluoromethyl)phenyl]benzamido}pyrrolidine-2-carboxylate

• ChemBase ID: 483868
• Molecular Formular: C24H27F3N2O3
• Molecular Mass: 448.4779896
• Monoisotopic Mass: 448.19737739
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2c(c3ccc(C(F)(F)F)cc3)cccc2)C1)CC(C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1CC(C)C)NC(=O)c1ccccc1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C24H27F3N2O3/c1-15(2)13-29-14-18(12-21(29)23(31)32-3)28-22(30)20-7-5-4-6-19(20)16-8-10-17(11-9-16)24(25,26)27/h4-11,15,18,21H,12-14H2,1-3H3,(H,28,30)/t18-,21-/m0/s1
• InChIKey: TZJRTJFGNIGREX-RXVVDRJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-1-(2-methylpropyl)-4-{2-[4-(trifluoromethyl)phenyl]benzamido}pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-1-(2-methylpropyl)-4-{2-[4-(trifluoromethyl)phenyl]benzamido}pyrrolidine-2-carboxylate
• Synonyms: methyl (4S)-1-isobutyl-4-({[4'-(trifluoromethyl)-2-biphenylyl]carbonyl}amino)-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.544516
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2842112
• LogD (pH = 7.4): 4.518691
• Log P: 4.6196194
• Molar Refractivity: 116.0719 cm^3
• Polarizability: 45.039207 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.97
• LOG S: -6.26
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5