(2S,4S)-1-[(3-chlorophenyl)methyl]-4-{[(2,5-difluorophenyl)methyl]amino}-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 689032
• Molecular Formular: C22H26ClF2N3O2
• Molecular Mass: 437.9105464
• Monoisotopic Mass: 437.16816121
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NCc1c(ccc(c1)F)F)Cc1cc(Cl)ccc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)NCc1cc(F)ccc1F
• InChI: InChI=1S/C22H26ClF2N3O2/c1-30-8-7-26-22(29)21-11-19(27-12-16-10-18(24)5-6-20(16)25)14-28(21)13-15-3-2-4-17(23)9-15/h2-6,9-10,19,21,27H,7-8,11-14H2,1H3,(H,26,29)/t19-,21-/m0/s1
• InChIKey: UNKZGFWTTIKYJJ-FPOVZHCZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(3-chlorophenyl)methyl]-4-{[(2,5-difluorophenyl)methyl]amino}-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-[(3-chlorophenyl)methyl]-4-{[(2,5-difluorophenyl)methyl]amino}-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-(3-chlorobenzyl)-4-[(2,5-difluorobenzyl)amino]-N-(2-methoxyethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.59448
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.49810687
• LogD (pH = 7.4): 2.2260942
• Log P: 3.1720603
• Molar Refractivity: 113.3342 cm^3
• Polarizability: 43.7933 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: 4.03
• LOG S: -3.52
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 8