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

• ChemBase ID: 314497
• Molecular Formular: C22H23FN4O3S
• Molecular Mass: 442.5064232
• Monoisotopic Mass: 442.14748984
• SMILES: N1([C@H](C(=O)NCc2nonc2C)C[C@H](C1)Sc1ccc(F)cc1)Cc1c(O)cccc1
• Canonical SMILES: Fc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1ccccc1O)C(=O)NCc1nonc1C
• InChI: InChI=1S/C22H23FN4O3S/c1-14-19(26-30-25-14)11-24-22(29)20-10-18(31-17-8-6-16(23)7-9-17)13-27(20)12-15-4-2-3-5-21(15)28/h2-9,18,20,28H,10-13H2,1H3,(H,24,29)/t18-,20+/m1/s1
• InChIKey: HBRQWJRHQBBYEZ-QUCCMNQESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.818641
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.320788
• LogD (pH = 7.4): 1.9824263
• Log P: 2.2080967
• Molar Refractivity: 117.9892 cm^3
• Polarizability: 44.63991 Å^3
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.13
• LOG S: -4.05
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 7