N-[(2S,4R,6R)-2-(diphenylmethyl)-6-(propan-2-yl)oxan-4-yl]acetamide

• ChemBase ID: 344956
• Molecular Formular: C23H29NO2
• Molecular Mass: 351.48186
• Monoisotopic Mass: 351.21982917
• SMILES: O1[C@@H](C[C@@H](C[C@@H]1C(C)C)NC(=O)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CC(=O)N[C@H]1C[C@H](O[C@H](C1)C(C)C)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H29NO2/c1-16(2)21-14-20(24-17(3)25)15-22(26-21)23(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,16,20-23H,14-15H2,1-3H3,(H,24,25)/t20-,21-,22+/m1/s1
• InChIKey: BQQAKSJUZAPKPV-VSKRKVRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6R)-2-(diphenylmethyl)-6-(propan-2-yl)oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2S,4R,6R)-2-(diphenylmethyl)-6-isopropyloxan-4-yl]acetamide
• Synonyms: N-[(2S*,4R*,6R*)-2-(diphenylmethyl)-6-isopropyltetrahydro-2H-pyran-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.019358
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.030322
• LogD (pH = 7.4): 4.030322
• Log P: 4.030322
• Molar Refractivity: 104.8569 cm^3
• Polarizability: 41.293804 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.53
• LOG S: -4.77
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5