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

• ChemBase ID: 558473
• Molecular Formular: C22H22ClFN4O3S
• Molecular Mass: 476.9514832
• Monoisotopic Mass: 476.10851748
• SMILES: N1([C@H](C(=O)NCc2nonc2C)C[C@@H](C1)Sc1ccc(F)cc1)Cc1c(ccc(c1)Cl)O
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1cc(Cl)ccc1O)Sc1ccc(cc1)F)NCc1nonc1C
• InChI: InChI=1S/C22H22ClFN4O3S/c1-13-19(27-31-26-13)10-25-22(30)20-9-18(32-17-5-3-16(24)4-6-17)12-28(20)11-14-8-15(23)2-7-21(14)29/h2-8,18,20,29H,9-12H2,1H3,(H,25,30)/t18-,20-/m0/s1
• InChIKey: BZHNPMCLPMGVSL-ICSRJNTNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.234734
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5602365
• LogD (pH = 7.4): 2.841407
• Log P: 2.7951207
• Molar Refractivity: 122.794 cm^3
• Polarizability: 46.549847 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: 4.14
• LOG S: -4.73
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 7