1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(4-methanesulfonylphenyl)ethan-1-one

• ChemBase ID: 782145
• Molecular Formular: C17H23NO5S
• Molecular Mass: 353.43322
• Monoisotopic Mass: 353.12969384
• SMILES: C12([C@H](C[C@H]1O)O)CCN(C(=O)Cc1ccc(S(=O)(=O)C)cc1)CC2
• Canonical SMILES: O[C@@H]1C[C@@H](C21CCN(CC2)C(=O)Cc1ccc(cc1)S(=O)(=O)C)O
• InChI: InChI=1S/C17H23NO5S/c1-24(22,23)13-4-2-12(3-5-13)10-16(21)18-8-6-17(7-9-18)14(19)11-15(17)20/h2-5,14-15,19-20H,6-11H2,1H3/t14-,15+
• InChIKey: DBBMHTCPJWKLAS-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(4-methanesulfonylphenyl)ethan-1-one
• IUPAC Traditional name: 1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(4-methanesulfonylphenyl)ethanone
• Synonyms: (1R*,3S*)-7-{[4-(methylsulfonyl)phenyl]acetyl}-7-azaspiro[3.5]nonane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.381696
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0244288
• LogD (pH = 7.4): -1.024429
• Log P: -1.0244288
• Molar Refractivity: 89.9367 cm^3
• Polarizability: 35.76942 Å^3
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.0
• LOG S: -0.92
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 3