4-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2-phenyl-1H-imidazole

• ChemBase ID: 478745
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1[C@@H](COC)CCC1
• Canonical SMILES: COC[C@H]1CCCN1C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C17H21N3O2/c1-12-15(17(21)20-10-6-9-14(20)11-22-2)19-16(18-12)13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-11H2,1-2H3,(H,18,19)/t14-/m1/s1
• InChIKey: UDTCMHKQNPZWGV-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2-phenyl-1H-imidazole
• IUPAC Traditional name: 4-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2-phenyl-1H-imidazole
• Synonyms: 4-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-5-methyl-2-phenyl-1H-imidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.561649
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.175359
• LogD (pH = 7.4): 2.1811984
• Log P: 2.181539
• Molar Refractivity: 96.0186 cm^3
• Polarizability: 33.022755 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.53
• LOG S: -2.69
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4