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

• ChemBase ID: 316855
• Molecular Formular: C23H23F3N4O2S
• Molecular Mass: 476.5145296
• Monoisotopic Mass: 476.14938166
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)Cc1ccc(OC(F)(F)F)cc1)C(=O)NC1CC1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccc(cc1)OC(F)(F)F)Sc1nc2c([nH]1)cccc2)NC1CC1
• InChI: InChI=1S/C23H23F3N4O2S/c24-23(25,26)32-16-9-5-14(6-10-16)12-30-13-17(11-20(30)21(31)27-15-7-8-15)33-22-28-18-3-1-2-4-19(18)29-22/h1-6,9-10,15,17,20H,7-8,11-13H2,(H,27,31)(H,28,29)/t17-,20+/m1/s1
• InChIKey: SBKHKDQVURRWIZ-XLIONFOSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.435361
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.13197
• LogD (pH = 7.4): 4.70775
• Log P: 4.98113
• Molar Refractivity: 115.4047 cm^3
• Polarizability: 46.82958 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.74
• LOG S: -5.73
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7