1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-3-methylbut-2-en-1-one

• ChemBase ID: 768902
• Molecular Formular: C13H21NO3
• Molecular Mass: 239.31074
• Monoisotopic Mass: 239.15214354
• SMILES: C12([C@@H](C[C@@H]1O)O)CCN(C(=O)C=C(C)C)CC2
• Canonical SMILES: O[C@@H]1C[C@@H](C21CCN(CC2)C(=O)C=C(C)C)O
• InChI: InChI=1S/C13H21NO3/c1-9(2)7-12(17)14-5-3-13(4-6-14)10(15)8-11(13)16/h7,10-11,15-16H,3-6,8H2,1-2H3/t10-,11+
• InChIKey: YXEYLDBDTXYHQN-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-3-methylbut-2-en-1-one
• IUPAC Traditional name: 1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-3-methylbut-2-en-1-one
• Synonyms: (1R*,3S*)-7-(3-methyl-2-butenoyl)-7-azaspiro[3.5]nonane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.381698
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.312789
• LogD (pH = 7.4): -0.312788
• Log P: -0.31278795
• Molar Refractivity: 65.8144 cm^3
• Polarizability: 25.43977 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.04
• LOG S: -0.91
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 1