(2S,4S)-1-[(2-chlorophenyl)methyl]-4-{[(2,5-difluorophenyl)methyl]amino}-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 437596
• Molecular Formular: C21H24ClF2N3O
• Molecular Mass: 407.8845664
• Monoisotopic Mass: 407.15759652
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1c(ccc(c1)F)F)Cc1c(Cl)cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1Cl)NCc1cc(F)ccc1F
• InChI: InChI=1S/C21H24ClF2N3O/c1-2-25-21(28)20-10-17(26-11-15-9-16(23)7-8-19(15)24)13-27(20)12-14-5-3-4-6-18(14)22/h3-9,17,20,26H,2,10-13H2,1H3,(H,25,28)/t17-,20-/m0/s1
• InChIKey: GSPOGXOXUUSESU-PXNSSMCTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(2-chlorophenyl)methyl]-4-{[(2,5-difluorophenyl)methyl]amino}-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-[(2-chlorophenyl)methyl]-4-{[(2,5-difluorophenyl)methyl]amino}-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (4S)-1-(2-chlorobenzyl)-4-[(2,5-difluorobenzyl)amino]-N-ethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.666023
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8985146
• LogD (pH = 7.4): 2.629212
• Log P: 3.5758438
• Molar Refractivity: 107.0393 cm^3
• Polarizability: 41.23881 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: 4.26
• LOG S: -3.58
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6