methyl (2S,4R)-4-(1,3-thiazole-5-amido)-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate

• ChemBase ID: 448681
• Molecular Formular: C18H18F3N3O3S
• Molecular Mass: 413.4140296
• Monoisotopic Mass: 413.10209711
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2scnc2)C1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1C(F)(F)F)NC(=O)c1cncs1
• InChI: InChI=1S/C18H18F3N3O3S/c1-27-17(26)14-6-12(23-16(25)15-7-22-10-28-15)9-24(14)8-11-4-2-3-5-13(11)18(19,20)21/h2-5,7,10,12,14H,6,8-9H2,1H3,(H,23,25)/t12-,14+/m1/s1
• InChIKey: BICXXCWMHDGGDM-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-4-(1,3-thiazole-5-amido)-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-4-(1,3-thiazole-5-amido)-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate
• Synonyms: methyl (4R)-4-[(1,3-thiazol-5-ylcarbonyl)amino]-1-[2-(trifluoromethyl)benzyl]-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.728931
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2023838
• LogD (pH = 7.4): 2.2432475
• Log P: 2.243796
• Molar Refractivity: 96.7966 cm^3
• Polarizability: 36.27299 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.95
• LOG S: -3.96
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5