(2S,4R)-4-[(4-fluorophenyl)sulfanyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 329388
• Molecular Formular: C27H23F4N3OS2
• Molecular Mass: 545.6146328
• Monoisotopic Mass: 545.12186725
• SMILES: N1([C@H](C(=O)Nc2cc3nc(sc3cc2)C)C[C@H](C1)Sc1ccc(F)cc1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: Fc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1ccccc1C(F)(F)F)C(=O)Nc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C27H23F4N3OS2/c1-16-32-23-12-19(8-11-25(23)36-16)33-26(35)24-13-21(37-20-9-6-18(28)7-10-20)15-34(24)14-17-4-2-3-5-22(17)27(29,30)31/h2-12,21,24H,13-15H2,1H3,(H,33,35)/t21-,24+/m1/s1
• InChIKey: SYPYTLIXZLFPLZ-QPPBQGQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-[(4-fluorophenyl)sulfanyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-[(4-fluorophenyl)sulfanyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-[(4-fluorophenyl)thio]-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[2-(trifluoromethyl)benzyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.904768
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.2057266
• LogD (pH = 7.4): 6.33911
• Log P: 6.415355
• Molar Refractivity: 139.9993 cm^3
• Polarizability: 53.29298 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 7.51
• LOG S: -7.7
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6