(2S,4R)-4-[(4-fluorophenyl)sulfanyl]-1-[(2-hydroxy-4-methoxyphenyl)methyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 551023
• Molecular Formular: C23H25FN4O4S
• Molecular Mass: 472.5324032
• Monoisotopic Mass: 472.15805452
• SMILES: N1([C@H](C(=O)NCc2nonc2C)C[C@H](C1)Sc1ccc(F)cc1)Cc1c(cc(cc1)OC)O
• Canonical SMILES: COc1ccc(c(c1)O)CN1C[C@@H](C[C@H]1C(=O)NCc1nonc1C)Sc1ccc(cc1)F
• InChI: InChI=1S/C23H25FN4O4S/c1-14-20(27-32-26-14)11-25-23(30)21-10-19(33-18-7-4-16(24)5-8-18)13-28(21)12-15-3-6-17(31-2)9-22(15)29/h3-9,19,21,29H,10-13H2,1-2H3,(H,25,30)/t19-,21+/m1/s1
• InChIKey: RSHFBGALNFZUQY-CTNGQTDRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-[(4-fluorophenyl)sulfanyl]-1-[(2-hydroxy-4-methoxyphenyl)methyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-[(4-fluorophenyl)sulfanyl]-1-[(2-hydroxy-4-methoxyphenyl)methyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-[(4-fluorophenyl)thio]-1-(2-hydroxy-4-methoxybenzyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.74314
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.42781404
• LogD (pH = 7.4): 1.9857681
• Log P: 2.1252189
• Molar Refractivity: 124.4524 cm^3
• Polarizability: 47.18255 Å^3
• Polar Surface Area: 100.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.23
• LOG S: -3.93
• Polar Surface Area: 100.72 Å^2
• Rotatable Bonds: 7