(2S,4R)-1-[(2,5-dimethoxyphenyl)methyl]-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide

• ChemBase ID: 706887
• Molecular Formular: C29H32N4O4S
• Molecular Mass: 532.65378
• Monoisotopic Mass: 532.21442652
• SMILES: N1([C@H](C(=O)NCc2nc3n(c2)cccc3)C[C@H](C1)Sc1ccc(cc1)OC)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)CN1C[C@@H](C[C@H]1C(=O)NCc1nc2n(c1)cccc2)Sc1ccc(cc1)OC)OC
• InChI: InChI=1S/C29H32N4O4S/c1-35-22-7-10-24(11-8-22)38-25-15-26(29(34)30-16-21-18-32-13-5-4-6-28(32)31-21)33(19-25)17-20-14-23(36-2)9-12-27(20)37-3/h4-14,18,25-26H,15-17,19H2,1-3H3,(H,30,34)/t25-,26+/m1/s1
• InChIKey: VZJLOBKQTJUBAI-FTJBHMTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(2,5-dimethoxyphenyl)methyl]-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-[(2,5-dimethoxyphenyl)methyl]-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(2,5-dimethoxybenzyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-[(4-methoxyphenyl)thio]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Polarizability: 57.961056 Å^3
• Polar Surface Area: 77.33 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false
• Acid pKa: 13.249322
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4890924
• LogD (pH = 7.4): 3.1159806
• Log P: 3.2331808
• Molar Refractivity: 150.0978 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 77.33 Å^2
• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 1
• Log P: 4.4
• LOG S: -5.22