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

• ChemBase ID: 430366
• Molecular Formular: C19H28F3N3O2
• Molecular Mass: 387.4397296
• Monoisotopic Mass: 387.21336181
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1ccc(C(F)(F)F)cc1)C(C)C
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C(C)C)NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H28F3N3O2/c1-13(2)25-12-16(10-17(25)18(26)23-8-9-27-3)24-11-14-4-6-15(7-5-14)19(20,21)22/h4-7,13,16-17,24H,8-12H2,1-3H3,(H,23,26)/t16-,17+/m1/s1
• InChIKey: LQRJNYGYAATDRL-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.514521
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0676205
• LogD (pH = 7.4): 0.46872756
• Log P: 2.2093701
• Molar Refractivity: 98.6251 cm^3
• Polarizability: 37.679344 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.01
• LOG S: -2.71
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6