(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide

• ChemBase ID: 558987
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1([C@@H]2[C@@H](C(=O)Nc3ccc(cc3)OC)CN(C2)C)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)[C@H]1CN(C[C@@H]1C(=O)Nc1ccc(cc1)OC)C)C
• InChI: InChI=1S/C19H26N4O2/c1-5-17-20-12(2)18(22-17)15-10-23(3)11-16(15)19(24)21-13-6-8-14(25-4)9-7-13/h6-9,15-16H,5,10-11H2,1-4H3,(H,20,22)(H,21,24)/t15-,16-/m0/s1
• InChIKey: UHCOSVDQNSDROM-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide
• IUPAC Traditional name: (3R,4R)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-N-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide
• Synonyms: (3R*,4R*)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.274484
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5684023
• LogD (pH = 7.4): -0.15481803
• Log P: 1.3921775
• Molar Refractivity: 99.4687 cm^3
• Polarizability: 37.66647 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.77
• LOG S: -2.35
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5