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

• ChemBase ID: 842760
• Molecular Formular: C27H28N4O2S
• Molecular Mass: 472.60182
• Monoisotopic Mass: 472.19329716
• SMILES: N1([C@H](C(=O)NCc2nc3n(c2)cccc3)C[C@H](C1)Sc1ccc(cc1)OC)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1ccccc1)C(=O)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C27H28N4O2S/c1-33-22-10-12-23(13-11-22)34-24-15-25(31(19-24)17-20-7-3-2-4-8-20)27(32)28-16-21-18-30-14-6-5-9-26(30)29-21/h2-14,18,24-25H,15-17,19H2,1H3,(H,28,32)/t24-,25+/m1/s1
• InChIKey: ZCFHBIBFUXIRMB-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.458435
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1306658
• LogD (pH = 7.4): 3.1522822
• Log P: 3.5485232
• Molar Refractivity: 137.1714 cm^3
• Polarizability: 52.9344 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: 4.39
• LOG S: -5.23
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 7