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

• ChemBase ID: 643985
• Molecular Formular: C27H27FN4O2S
• Molecular Mass: 490.5922832
• Monoisotopic Mass: 490.18387534
• SMILES: N1([C@H](C(=O)NCc2nc3n(c2)cccc3)C[C@H](C1)Sc1ccc(cc1)OC)Cc1ccc(F)cc1
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1ccc(cc1)F)C(=O)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C27H27FN4O2S/c1-34-22-9-11-23(12-10-22)35-24-14-25(32(18-24)16-19-5-7-20(28)8-6-19)27(33)29-15-21-17-31-13-3-2-4-26(31)30-21/h2-13,17,24-25H,14-16,18H2,1H3,(H,29,33)/t24-,25+/m1/s1
• InChIKey: FQXHDQDRMMIIIQ-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.862162
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8495731
• LogD (pH = 7.4): 3.5484157
• Log P: 3.691225
• Molar Refractivity: 137.3878 cm^3
• Polarizability: 52.57831 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.53
• LOG S: -5.59
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 7