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

• ChemBase ID: 527625
• Molecular Formular: C20H30F3N3O
• Molecular Mass: 385.4669096
• Monoisotopic Mass: 385.23409726
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NCc1ccc(C(F)(F)F)cc1)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](C[C@H]1C(=O)NC(C)C)NCc1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C20H30F3N3O/c1-13(2)11-26-12-17(9-18(26)19(27)25-14(3)4)24-10-15-5-7-16(8-6-15)20(21,22)23/h5-8,13-14,17-18,24H,9-12H2,1-4H3,(H,25,27)/t17-,18+/m1/s1
• InChIKey: POLUSTOHBKFNOC-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.6640215
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.075441755
• LogD (pH = 7.4): 1.7270194
• Log P: 3.5006487
• Molar Refractivity: 101.3258 cm^3
• Polarizability: 38.768272 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: 4.26
• LOG S: -3.7
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5