1-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-4-phenylbutane-1,4-dione

• ChemBase ID: 561874
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: N1(C(=O)CCC(=O)c2ccccc2)CC2(OCC1)CNCCOC2
• Canonical SMILES: O=C(N1CCOC2(C1)CNCCOC2)CCC(=O)c1ccccc1
• InChI: InChI=1S/C18H24N2O4/c21-16(15-4-2-1-3-5-15)6-7-17(22)20-9-11-24-18(13-20)12-19-8-10-23-14-18/h1-5,19H,6-14H2
• InChIKey: WOJYLWSXSWUSFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-4-phenylbutane-1,4-dione
• IUPAC Traditional name: 1-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-4-phenylbutane-1,4-dione
• Synonyms: 4-(1,8-dioxa-4,11-diazaspiro[5.6]dodec-4-yl)-4-oxo-1-phenylbutan-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.949765
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.804381
• LogD (pH = 7.4): -1.2603062
• Log P: 0.17829706
• Molar Refractivity: 89.4029 cm^3
• Polarizability: 35.158546 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.09
• LOG S: -2.56
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4