(2S,4R)-1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide

• ChemBase ID: 600521
• Molecular Formular: C29H29ClN4O2S
• Molecular Mass: 533.08416
• Monoisotopic Mass: 532.16997487
• SMILES: N1([C@H](C(=O)NCc2nc3n(c2)cccc3)C[C@H](C1)Sc1ccc(cc1)OC)C/C(=C/c1ccccc1)/Cl
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)C/C(=C/c1ccccc1)/Cl)C(=O)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C29H29ClN4O2S/c1-36-24-10-12-25(13-11-24)37-26-16-27(34(20-26)18-22(30)15-21-7-3-2-4-8-21)29(35)31-17-23-19-33-14-6-5-9-28(33)32-23/h2-15,19,26-27H,16-18,20H2,1H3,(H,31,35)/b22-15-/t26-,27+/m1/s1
• InChIKey: TZBATRYTQBZDMV-IMZZZZLHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-[(4-methoxyphenyl)thio]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.972825
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2984676
• LogD (pH = 7.4): 4.3614264
• Log P: 4.395202
• Molar Refractivity: 152.2062 cm^3
• Polarizability: 58.27054 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 5.57
• LOG S: -6.39
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 8