3-{2,7-diazaspiro[4.5]decane-7-carbonyl}-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase ID: 718185
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1CC2(CNCC2)CCC1
• Canonical SMILES: O=C(c1coc2c1C(=O)CCC2)N1CCCC2(C1)CNCC2
• InChI: InChI=1S/C17H22N2O3/c20-13-3-1-4-14-15(13)12(9-22-14)16(21)19-8-2-5-17(11-19)6-7-18-10-17/h9,18H,1-8,10-11H2
• InChIKey: RKQCWQKTNLAOKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2,7-diazaspiro[4.5]decane-7-carbonyl}-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC Traditional name: 3-{2,7-diazaspiro[4.5]decane-7-carbonyl}-6,7-dihydro-5H-1-benzofuran-4-one
• Synonyms: 3-(2,7-diazaspiro[4.5]dec-7-ylcarbonyl)-6,7-dihydro-1-benzofuran-4(5H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.038315
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5910237
• LogD (pH = 7.4): -2.4134228
• Log P: 0.6481906
• Molar Refractivity: 83.2303 cm^3
• Polarizability: 31.550014 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.44
• LOG S: -1.78
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 1