2-{9-[(5-methylfuran-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetamide

• ChemBase ID: 583420
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1oc(cc1)C)CC2)CC(=O)N
• Canonical SMILES: NC(=O)CN1CC2(CCN(CC2)Cc2ccc(o2)C)CCC1=O
• InChI: InChI=1S/C17H25N3O3/c1-13-2-3-14(23-13)10-19-8-6-17(7-9-19)5-4-16(22)20(12-17)11-15(18)21/h2-3H,4-12H2,1H3,(H2,18,21)
• InChIKey: STCBKELYTKWEHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{9-[(5-methylfuran-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetamide
• IUPAC Traditional name: 2-{9-[(5-methylfuran-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetamide
• Synonyms: 2-{9-[(5-methyl-2-furyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undec-2-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.014877
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2657514
• LogD (pH = 7.4): -1.5487051
• Log P: -0.2699654
• Molar Refractivity: 87.2102 cm^3
• Polarizability: 33.566803 Å^3
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.42
• LOG S: -1.89
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 4