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

• ChemBase ID: 445347
• Molecular Formular: C26H24ClFN4OS
• Molecular Mass: 495.0113632
• Monoisotopic Mass: 494.13433831
• SMILES: N1([C@H](C(=O)NCc2nc3n(c2)cccc3)C[C@H](C1)Sc1ccc(F)cc1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1C[C@@H](C[C@H]1C(=O)NCc1nc2n(c1)cccc2)Sc1ccc(cc1)F
• InChI: InChI=1S/C26H24ClFN4OS/c27-19-6-4-18(5-7-19)15-32-17-23(34-22-10-8-20(28)9-11-22)13-24(32)26(33)29-14-21-16-31-12-2-1-3-25(31)30-21/h1-12,16,23-24H,13-15,17H2,(H,29,33)/t23-,24+/m1/s1
• InChIKey: AUVZJBPTCJHAMW-RPWUZVMVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.452905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8149142
• LogD (pH = 7.4): 4.357425
• Log P: 4.452941
• Molar Refractivity: 135.7294 cm^3
• Polarizability: 51.929005 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: 5.33
• LOG S: -6.49
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 7