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

• ChemBase ID: 760324
• Molecular Formular: C22H26F3N3O
• Molecular Mass: 405.4565496
• Monoisotopic Mass: 405.20279713
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1ccc(C(F)(F)F)cc1)Cc1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C22H26F3N3O/c1-2-26-21(29)20-12-19(15-28(20)14-17-6-4-3-5-7-17)27-13-16-8-10-18(11-9-16)22(23,24)25/h3-11,19-20,27H,2,12-15H2,1H3,(H,26,29)/t19-,20-/m0/s1
• InChIKey: FWHCZWPLLJGDOT-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.612755
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3438731
• LogD (pH = 7.4): 1.8277512
• Log P: 3.5642436
• Molar Refractivity: 107.7754 cm^3
• Polarizability: 40.96748 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.15
• LOG S: -3.83
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6