2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]acetamide

• ChemBase ID: 523746
• Molecular Formular: C16H28N4O2
• Molecular Mass: 308.41912
• Monoisotopic Mass: 308.22122616
• SMILES: c1(n(ccn1)C)C(NC(=O)CN1C[C@@H](O[C@@H](C1)C)C)C(C)C
• Canonical SMILES: O=C(NC(c1nccn1C)C(C)C)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C16H28N4O2/c1-11(2)15(16-17-6-7-19(16)5)18-14(21)10-20-8-12(3)22-13(4)9-20/h6-7,11-13,15H,8-10H2,1-5H3,(H,18,21)/t12-,13+,15?
• InChIKey: PSXHTQHVCQXORI-NNQSOWQGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]acetamide
• IUPAC Traditional name: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-methyl-1-(1-methylimidazol-2-yl)propyl]acetamide
• Synonyms: 2-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.016437
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.075646274
• LogD (pH = 7.4): 1.0329837
• Log P: 1.058641
• Molar Refractivity: 85.9843 cm^3
• Polarizability: 33.704422 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.51
• LOG S: -2.74
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5