2-{3-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]phenyl}-1H-imidazole

• ChemBase ID: 536444
• Molecular Formular: C16H19N3O
• Molecular Mass: 269.34156
• Monoisotopic Mass: 269.15281224
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)[C@H](CC[C@H]1C)C
• Canonical SMILES: C[C@@H]1CC[C@@H](N1C(=O)c1cccc(c1)c1ncc[nH]1)C
• InChI: InChI=1S/C16H19N3O/c1-11-6-7-12(2)19(11)16(20)14-5-3-4-13(10-14)15-17-8-9-18-15/h3-5,8-12H,6-7H2,1-2H3,(H,17,18)/t11-,12+
• InChIKey: YYZVRPPJOYJWMY-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]phenyl}-1H-imidazole
• IUPAC Traditional name: 2-{3-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]phenyl}-1H-imidazole
• Synonyms: 2-(3-{[(2R*,5S*)-2,5-dimethylpyrrolidin-1-yl]carbonyl}phenyl)-1H-imidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.62407
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.752188
• LogD (pH = 7.4): 2.3879843
• Log P: 2.416486
• Molar Refractivity: 89.3648 cm^3
• Polarizability: 30.562088 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.8
• LOG S: -2.7
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2