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

• ChemBase ID: 334788
• Molecular Formular: C27H26F2N4O2S
• Molecular Mass: 508.5827464
• Monoisotopic Mass: 508.17445353
• SMILES: N1([C@H](C(=O)NCc2nc3n(c2)cccc3)C[C@H](C1)Sc1ccc(cc1)OC)Cc1c(cc(cc1)F)F
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1ccc(cc1F)F)C(=O)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C27H26F2N4O2S/c1-35-21-7-9-22(10-8-21)36-23-13-25(33(17-23)15-18-5-6-19(28)12-24(18)29)27(34)30-14-20-16-32-11-3-2-4-26(32)31-20/h2-12,16,23,25H,13-15,17H2,1H3,(H,30,34)/t23-,25+/m1/s1
• InChIKey: MISRDLHMORDZKQ-NOZRDPDXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.301213
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6259315
• LogD (pH = 7.4): 3.7925632
• Log P: 3.8339272
• Molar Refractivity: 137.6042 cm^3
• Polarizability: 52.25863 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.67
• LOG S: -5.88
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 7