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

• ChemBase ID: 555871
• Molecular Formular: C22H23FN4OS
• Molecular Mass: 410.5076232
• Monoisotopic Mass: 410.1576606
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)Cc1ccc(F)cc1)C(=O)NC1CC1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H](C[C@H]1C(=O)NC1CC1)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H23FN4OS/c23-15-7-5-14(6-8-15)12-27-13-17(11-20(27)21(28)24-16-9-10-16)29-22-25-18-3-1-2-4-19(18)26-22/h1-8,16-17,20H,9-13H2,(H,24,28)(H,25,26)/t17-,20+/m1/s1
• InChIKey: OOOUILKGLADRMR-XLIONFOSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.435259
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0654113
• LogD (pH = 7.4): 3.511854
• Log P: 3.6927204
• Molar Refractivity: 112.5508 cm^3
• Polarizability: 44.802055 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.85
• LOG S: -4.94
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6