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

• ChemBase ID: 499724
• Molecular Formular: C23H25F3N2O5
• Molecular Mass: 466.4502096
• Monoisotopic Mass: 466.17155657
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2c(cc(cc2)OC)OC)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)C(F)(F)F)NC(=O)c1ccc(cc1OC)OC
• InChI: InChI=1S/C23H25F3N2O5/c1-31-17-7-8-18(20(11-17)32-2)21(29)27-16-10-19(22(30)33-3)28(13-16)12-14-5-4-6-15(9-14)23(24,25)26/h4-9,11,16,19H,10,12-13H2,1-3H3,(H,27,29)/t16-,19-/m0/s1
• InChIKey: NCUDAFMBYMPNPS-LPHOPBHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-(2,4-dimethoxybenzamido)-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-4-(2,4-dimethoxybenzamido)-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate
• Synonyms: methyl (4S)-4-[(2,4-dimethoxybenzoyl)amino]-1-[3-(trifluoromethyl)benzyl]-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.334516
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.062989
• LogD (pH = 7.4): 3.1362033
• Log P: 3.1372213
• Molar Refractivity: 114.7305 cm^3
• Polarizability: 43.38747 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.01
• LOG S: -4.97
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5