N-[(2R,4R,6S)-2-cyclohexyl-6-(4-methanesulfonylphenyl)oxan-4-yl]acetamide

• ChemBase ID: 633921
• Molecular Formular: C20H29NO4S
• Molecular Mass: 379.51356
• Monoisotopic Mass: 379.18172941
• SMILES: S(=O)(=O)(c1ccc([C@H]2O[C@H](C[C@H](C2)NC(=O)C)C2CCCCC2)cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1ccc(cc1)S(=O)(=O)C)C1CCCCC1
• InChI: InChI=1S/C20H29NO4S/c1-14(22)21-17-12-19(15-6-4-3-5-7-15)25-20(13-17)16-8-10-18(11-9-16)26(2,23)24/h8-11,15,17,19-20H,3-7,12-13H2,1-2H3,(H,21,22)/t17-,19-,20+/m1/s1
• InChIKey: GHSDWZTXTIMJSN-RLLQIKCJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,4R,6S)-2-cyclohexyl-6-(4-methanesulfonylphenyl)oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2R,4R,6S)-2-cyclohexyl-6-(4-methanesulfonylphenyl)oxan-4-yl]acetamide
• Synonyms: N-{(2R*,4R*,6S*)-2-cyclohexyl-6-[4-(methylsulfonyl)phenyl]tetrahydro-2H-pyran-4-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.246957
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9531728
• LogD (pH = 7.4): 1.9531729
• Log P: 1.9531729
• Molar Refractivity: 101.5397 cm^3
• Polarizability: 40.69357 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.02
• LOG S: -2.84
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 4