(2S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-4-({[2-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide

• ChemBase ID: 620344
• Molecular Formular: C24H30F3N3O3
• Molecular Mass: 465.5085096
• Monoisotopic Mass: 465.2239265
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NCc1c(C(F)(F)F)cccc1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1OC)OC)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H30F3N3O3/c1-4-28-23(31)20-12-18(29-13-16-8-5-6-10-19(16)24(25,26)27)15-30(20)14-17-9-7-11-21(32-2)22(17)33-3/h5-11,18,20,29H,4,12-15H2,1-3H3,(H,28,31)/t18-,20+/m1/s1
• InChIKey: LKXVQFGEDBDOSQ-QUCCMNQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-4-({[2-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-4-({[2-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(2,3-dimethoxybenzyl)-N-ethyl-4-{[2-(trifluoromethyl)benzyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.960391
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.16376056
• LogD (pH = 7.4): 1.6024349
• Log P: 3.2489011
• Molar Refractivity: 120.7018 cm^3
• Polarizability: 46.05948 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.81
• LOG S: -3.48
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 6