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

• ChemBase ID: 348562
• Molecular Formular: C29H32N4O3S
• Molecular Mass: 516.65438
• Monoisotopic Mass: 516.2195119
• SMILES: N1([C@H](C(=O)NCc2nc3n(c2)cccc3)C[C@H](C1)Sc1ccc(cc1)OC)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1C[C@@H](C[C@H]1C(=O)NCc1nc2n(c1)cccc2)Sc1ccc(cc1)OC
• InChI: InChI=1S/C29H32N4O3S/c1-3-36-27-9-5-4-8-21(27)18-33-20-25(37-24-13-11-23(35-2)12-14-24)16-26(33)29(34)30-17-22-19-32-15-7-6-10-28(32)31-22/h4-15,19,25-26H,3,16-18,20H2,1-2H3,(H,30,34)/t25-,26+/m1/s1
• InChIKey: ZULJUKBSEWDBFS-FTJBHMTQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7808849
• LogD (pH = 7.4): 3.5673285
• Log P: 3.74766
• Molar Refractivity: 148.3832 cm^3
• Polarizability: 57.287468 Å^3
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false
• Acid pKa: 13.387782

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.84
• LOG S: -5.98
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 7