(2S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 741315
• Molecular Formular: C24H26ClFN4O2S
• Molecular Mass: 489.0052432
• Monoisotopic Mass: 488.14490299
• SMILES: N1([C@H](C(=O)N(Cc2[nH]ncc2)C)C[C@H](C1)Sc1ccc(cc1)OC)Cc1c(F)cccc1Cl
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1c(F)cccc1Cl)C(=O)N(Cc1[nH]ncc1)C
• InChI: InChI=1S/C24H26ClFN4O2S/c1-29(13-16-10-11-27-28-16)24(31)23-12-19(33-18-8-6-17(32-2)7-9-18)14-30(23)15-20-21(25)4-3-5-22(20)26/h3-11,19,23H,12-15H2,1-2H3,(H,27,28)/t19-,23+/m1/s1
• InChIKey: UMEATOUWKDODLQ-XXBNENTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]-N-methyl-N-(2H-pyrazol-3-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(2-chloro-6-fluorobenzyl)-4-[(4-methoxyphenyl)thio]-N-methyl-N-(1H-pyrazol-5-ylmethyl)-L-prolinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 4.54
• LOG S: -4.51
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 131.298 cm^3
• Polarizability: 50.174393 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 12.974361
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9811227
• LogD (pH = 7.4): 3.8394237
• Log P: 3.8753555