1-{4-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-4-oxobutyl}piperidin-2-one

• ChemBase ID: 453279
• Molecular Formular: C17H28N2O4
• Molecular Mass: 324.41522
• Monoisotopic Mass: 324.20490739
• SMILES: C12([C@H](C[C@H]1O)O)CCN(C(=O)CCCN1C(=O)CCCC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)[C@H](O)C[C@@H]2O)CCCN1CCCCC1=O
• InChI: InChI=1S/C17H28N2O4/c20-13-12-14(21)17(13)6-10-19(11-7-17)16(23)5-3-9-18-8-2-1-4-15(18)22/h13-14,20-21H,1-12H2/t13-,14+
• InChIKey: KCAUZBWCBRWKOH-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-4-oxobutyl}piperidin-2-one
• IUPAC Traditional name: 1-{4-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-4-oxobutyl}piperidin-2-one
• Synonyms: 1-{4-[(1R*,3S*)-1,3-dihydroxy-7-azaspiro[3.5]non-7-yl]-4-oxobutyl}-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.381698
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3834391
• LogD (pH = 7.4): -1.3834388
• Log P: -1.3834388
• Molar Refractivity: 85.8621 cm^3
• Polarizability: 33.565113 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.52
• LOG S: -2.43
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 4