(2S,4R)-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-[(4-methoxyphenyl)sulfanyl]-1-[(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 602476
• Molecular Formular: C33H32N4O3S
• Molecular Mass: 564.69718
• Monoisotopic Mass: 564.2195119
• SMILES: N1([C@H](C(=O)NCc2nc3n(c2)cccc3)C[C@H](C1)Sc1ccc(cc1)OC)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1cccc(c1)Oc1ccccc1)C(=O)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C33H32N4O3S/c1-39-26-13-15-29(16-14-26)41-30-19-31(33(38)34-20-25-22-36-17-6-5-12-32(36)35-25)37(23-30)21-24-8-7-11-28(18-24)40-27-9-3-2-4-10-27/h2-18,22,30-31H,19-21,23H2,1H3,(H,34,38)/t30-,31+/m1/s1
• InChIKey: ZTPGMVXYIQUDHK-JSOSNVBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-[(4-methoxyphenyl)sulfanyl]-1-[(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-[(4-methoxyphenyl)sulfanyl]-1-[(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-[(4-methoxyphenyl)thio]-1-(3-phenoxybenzyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.16647
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.992356
• LogD (pH = 7.4): 4.835912
• Log P: 5.0488105
• Molar Refractivity: 163.4122 cm^3
• Polarizability: 63.264954 Å^3
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 6.49
• LOG S: -6.81
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 9