(2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]-N-{imidazo[1,2-a]pyridin-2-ylmethyl}pyrrolidine-2-carboxamide

• ChemBase ID: 482229
• Molecular Formular: C26H23F3N4OS
• Molecular Mass: 496.5472296
• Monoisotopic Mass: 496.15446704
• SMILES: N1(Cc2c(F)cccc2F)[C@H](C(=O)NCc2nc3n(c2)cccc3)C[C@H](C1)Sc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1c(F)cccc1F)C(=O)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C26H23F3N4OS/c27-17-7-9-19(10-8-17)35-20-12-24(33(15-20)16-21-22(28)4-3-5-23(21)29)26(34)30-13-18-14-32-11-2-1-6-25(32)31-18/h1-11,14,20,24H,12-13,15-16H2,(H,30,34)/t20-,24+/m1/s1
• InChIKey: ACWFTPFEDDBFPQ-YKSBVNFPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]-N-{imidazo[1,2-a]pyridin-2-ylmethyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]-N-{imidazo[1,2-a]pyridin-2-ylmethyl}pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(2,6-difluorobenzyl)-4-[(4-fluorophenyl)thio]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.907143
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.992685
• LogD (pH = 7.4): 4.103876
• Log P: 4.1343
• Molar Refractivity: 131.3574 cm^3
• Polarizability: 49.43038 Å^3
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.9
• LOG S: -6.21
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 7