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

• ChemBase ID: 331968
• Molecular Formular: C25H26N4O3S
• Molecular Mass: 462.56394
• Monoisotopic Mass: 462.17256171
• SMILES: N1([C@H](C(=O)NCc2nc3n(c2)cccc3)C[C@H](C1)Sc1ccc(cc1)OC)Cc1occc1
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1ccco1)C(=O)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C25H26N4O3S/c1-31-19-7-9-21(10-8-19)33-22-13-23(29(17-22)16-20-5-4-12-32-20)25(30)26-14-18-15-28-11-3-2-6-24(28)27-18/h2-12,15,22-23H,13-14,16-17H2,1H3,(H,26,30)/t22-,23+/m1/s1
• InChIKey: ZCTUGQZHZLWZHN-PKTZIBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.082559
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5494637
• LogD (pH = 7.4): 2.4448898
• Log P: 2.60877
• Molar Refractivity: 129.5623 cm^3
• Polarizability: 49.79236 Å^3
• Polar Surface Area: 72.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.56
• LOG S: -4.32
• Polar Surface Area: 72.01 Å^2
• Rotatable Bonds: 7