(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-cyclopropyl-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 361133
• Molecular Formular: C23H23F3N4OS
• Molecular Mass: 460.5151296
• Monoisotopic Mass: 460.15446704
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(Cc2c(C(F)(F)F)cccc2)C1)C(=O)NC1CC1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccccc1C(F)(F)F)Sc1nc2c([nH]1)cccc2)NC1CC1
• InChI: InChI=1S/C23H23F3N4OS/c24-23(25,26)17-6-2-1-5-14(17)12-30-13-16(11-20(30)21(31)27-15-9-10-15)32-22-28-18-7-3-4-8-19(18)29-22/h1-8,15-16,20H,9-13H2,(H,27,31)(H,28,29)/t16-,20+/m1/s1
• InChIKey: XZUKAOGALUNPSM-UZLBHIALSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-cyclopropyl-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-cyclopropyl-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-(1H-benzimidazol-2-ylthio)-N-cyclopropyl-1-[2-(trifluoromethyl)benzyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 10.435023
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9805665
• LogD (pH = 7.4): 4.302253
• Log P: 4.427867
• Molar Refractivity: 118.3081 cm^3
• Polarizability: 46.098564 Å^3
• Polar Surface Area: 61.02 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 4.59
• LOG S: -5.95
• Polar Surface Area: 61.02 Å^2