(2S,4R)-1-benzyl-4-{[(2,4-difluorophenyl)methyl]amino}-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 460050
• Molecular Formular: C20H23F2N3O
• Molecular Mass: 359.4129264
• Monoisotopic Mass: 359.18091881
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1c(cc(cc1)F)F)Cc1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NCc1ccc(cc1F)F
• InChI: InChI=1S/C20H23F2N3O/c1-23-20(26)19-10-17(13-25(19)12-14-5-3-2-4-6-14)24-11-15-7-8-16(21)9-18(15)22/h2-9,17,19,24H,10-13H2,1H3,(H,23,26)/t17-,19+/m1/s1
• InChIKey: NCYJBHJUBWTMOZ-MJGOQNOKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.599575
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.20343278
• LogD (pH = 7.4): 1.5883645
• Log P: 2.6149912
• Molar Refractivity: 97.4859 cm^3
• Polarizability: 37.499752 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.02
• LOG S: -2.45
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6