(2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 615865
• Molecular Formular: C26H25F3N2O2S
• Molecular Mass: 486.5491096
• Monoisotopic Mass: 486.15888371
• SMILES: N1([C@H](C(=O)NCc2c(OC)cccc2)C[C@H](C1)Sc1ccc(F)cc1)Cc1cc(c(cc1)F)F
• Canonical SMILES: COc1ccccc1CNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(c(c1)F)F)Sc1ccc(cc1)F
• InChI: InChI=1S/C26H25F3N2O2S/c1-33-25-5-3-2-4-18(25)14-30-26(32)24-13-21(34-20-9-7-19(27)8-10-20)16-31(24)15-17-6-11-22(28)23(29)12-17/h2-12,21,24H,13-16H2,1H3,(H,30,32)/t21-,24+/m1/s1
• InChIKey: WFEWZGHKQMPDSE-QPPBQGQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(3,4-difluorobenzyl)-4-[(4-fluorophenyl)thio]-N-(2-methoxybenzyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.458006
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2048936
• LogD (pH = 7.4): 5.0720105
• Log P: 5.1088533
• Molar Refractivity: 128.4644 cm^3
• Polarizability: 48.975445 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.69
• LOG S: -6.16
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7