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

• ChemBase ID: 586518
• Molecular Formular: C26H28F3N3O
• Molecular Mass: 455.5152296
• Monoisotopic Mass: 455.21844719
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NCc1cc(C(F)(F)F)ccc1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccc2c1cccc2)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H28F3N3O/c1-2-30-25(33)24-14-22(31-15-18-7-5-11-21(13-18)26(27,28)29)17-32(24)16-20-10-6-9-19-8-3-4-12-23(19)20/h3-13,22,24,31H,2,14-17H2,1H3,(H,30,33)/t22-,24+/m1/s1
• InChIKey: WJPICOIUIBBTDW-VWNXMTODSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.8375044
• Log P: 4.5537205
• Molar Refractivity: 124.2256 cm^3
• Polarizability: 48.411583 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.86136
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1650765

供应商提供(Chembridge)

• Log P: 5.32
• LOG S: -4.99
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2