8-[(5-propylfuran-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 415166
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: c1(oc(cc1)CCC)CN1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: CCCc1ccc(o1)CN1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C16H24N2O2/c1-2-3-13-4-5-14(20-13)11-18-8-6-16(7-9-18)10-15(19)17-12-16/h4-5H,2-3,6-12H2,1H3,(H,17,19)
• InChIKey: MFCISHWUQONLLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(5-propylfuran-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[(5-propylfuran-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[(5-propyl-2-furyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.020225
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5258372
• LogD (pH = 7.4): 0.22364043
• Log P: 1.3578402
• Molar Refractivity: 78.9307 cm^3
• Polarizability: 30.489107 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.57
• LOG S: -2.55
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 4