(2S,4R)-4-[(4-fluorophenyl)sulfanyl]-N-(2-methoxyethyl)-1-[(4-oxo-4H-chromen-3-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 611749
• Molecular Formular: C24H25FN2O4S
• Molecular Mass: 456.5297032
• Monoisotopic Mass: 456.15190651
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN1[C@H](C(=O)NCCOC)C[C@H](C1)Sc1ccc(F)cc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1Cc1coc2c(c1=O)cccc2)Sc1ccc(cc1)F
• InChI: InChI=1S/C24H25FN2O4S/c1-30-11-10-26-24(29)21-12-19(32-18-8-6-17(25)7-9-18)14-27(21)13-16-15-31-22-5-3-2-4-20(22)23(16)28/h2-9,15,19,21H,10-14H2,1H3,(H,26,29)/t19-,21+/m1/s1
• InChIKey: KHJZXQQRTNVMOQ-CTNGQTDRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-[(4-fluorophenyl)sulfanyl]-N-(2-methoxyethyl)-1-[(4-oxo-4H-chromen-3-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-[(4-fluorophenyl)sulfanyl]-N-(2-methoxyethyl)-1-[(4-oxochromen-3-yl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-[(4-fluorophenyl)thio]-N-(2-methoxyethyl)-1-[(4-oxo-4H-chromen-3-yl)methyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.36578
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1645637
• LogD (pH = 7.4): 2.770855
• Log P: 2.788036
• Molar Refractivity: 122.5453 cm^3
• Polarizability: 47.198914 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.21
• LOG S: -4.06
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 7