N-{4-oxo-4-[2-oxo-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butyl}acetamide

• ChemBase ID: 445068
• Molecular Formular: C18H31N3O4
• Molecular Mass: 353.45644
• Monoisotopic Mass: 353.23145649
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCCNC(=O)C)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)CCCNC(=O)C)C
• InChI: InChI=1S/C18H31N3O4/c1-4-6-14(2)21-13-18(25-17(21)24)8-11-20(12-9-18)16(23)7-5-10-19-15(3)22/h14H,4-13H2,1-3H3,(H,19,22)
• InChIKey: DKENGFUWKXIBFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-oxo-4-[2-oxo-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butyl}acetamide
• IUPAC Traditional name: N-{4-oxo-4-[2-oxo-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butyl}acetamide
• Synonyms: N-{4-[3-(1-methylbutyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl]-4-oxobutyl}acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 1.17
• LOG S: -2.78
• Polar Surface Area: 78.95 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.753624
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2031637
• LogD (pH = 7.4): 0.2031639
• Log P: 0.20316392
• Molar Refractivity: 94.0761 cm^3
• Polarizability: 36.795513 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 7