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

• ChemBase ID: 860889
• Molecular Formular: C26H25F3N2OS
• Molecular Mass: 470.5497096
• Monoisotopic Mass: 470.16396909
• SMILES: N1([C@H](C(=O)NCCc2cc(F)ccc2)C[C@H](C1)Sc1ccc(F)cc1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H](C[C@H]1C(=O)NCCc1cccc(c1)F)Sc1ccc(cc1)F
• InChI: InChI=1S/C26H25F3N2OS/c27-20-6-4-19(5-7-20)16-31-17-24(33-23-10-8-21(28)9-11-23)15-25(31)26(32)30-13-12-18-2-1-3-22(29)14-18/h1-11,14,24-25H,12-13,15-17H2,(H,30,32)/t24-,25+/m1/s1
• InChIKey: AZPHKRFRLHSKQU-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.749079
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.044758
• LogD (pH = 7.4): 5.409338
• Log P: 5.555186
• Molar Refractivity: 126.7562 cm^3
• Polarizability: 48.276485 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 6.06
• LOG S: -6.74
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 8