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

• ChemBase ID: 694157
• Molecular Formular: C21H24F3N3O
• Molecular Mass: 391.4299696
• Monoisotopic Mass: 391.18714706
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1ccc(C(F)(F)F)cc1)Cc1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H24F3N3O/c1-25-20(28)19-11-18(14-27(19)13-16-5-3-2-4-6-16)26-12-15-7-9-17(10-8-15)21(22,23)24/h2-10,18-19,26H,11-14H2,1H3,(H,25,28)/t18-,19+/m1/s1
• InChIKey: IXDKYODIVIJWTN-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.68453
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.007343637
• LogD (pH = 7.4): 1.4713192
• Log P: 3.2074356
• Molar Refractivity: 103.0268 cm^3
• Polarizability: 39.135777 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.62
• LOG S: -3.28
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6