N-[(2R,4R,6S)-2-tert-butyl-6-(2-methoxypyrimidin-5-yl)oxan-4-yl]acetamide

• ChemBase ID: 746940
• Molecular Formular: C16H25N3O3
• Molecular Mass: 307.388
• Monoisotopic Mass: 307.18959168
• SMILES: O1[C@H](c2cnc(nc2)OC)C[C@@H](C[C@@H]1C(C)(C)C)NC(=O)C
• Canonical SMILES: COc1ncc(cn1)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)C(C)(C)C
• InChI: InChI=1S/C16H25N3O3/c1-10(20)19-12-6-13(22-14(7-12)16(2,3)4)11-8-17-15(21-5)18-9-11/h8-9,12-14H,6-7H2,1-5H3,(H,19,20)/t12-,13-,14+/m0/s1
• InChIKey: YARPSHGOXYGTPU-MELADBBJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,4R,6S)-2-tert-butyl-6-(2-methoxypyrimidin-5-yl)oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2R,4R,6S)-2-tert-butyl-6-(2-methoxypyrimidin-5-yl)oxan-4-yl]acetamide
• Synonyms: N-[(2R*,4R*,6S*)-2-tert-butyl-6-(2-methoxypyrimidin-5-yl)tetrahydro-2H-pyran-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.236942
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2184855
• LogD (pH = 7.4): 1.2184894
• Log P: 1.2184895
• Molar Refractivity: 83.0069 cm^3
• Polarizability: 32.511375 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.45
• LOG S: -1.83
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 4