8-[5-(hydroxymethyl)furan-2-carbonyl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 563347
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)CC=C(C)C)CC2)oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCC2(CC1)CC(=O)N(C2)CC=C(C)C
• InChI: InChI=1S/C19H26N2O4/c1-14(2)5-8-21-13-19(11-17(21)23)6-9-20(10-7-19)18(24)16-4-3-15(12-22)25-16/h3-5,22H,6-13H2,1-2H3
• InChIKey: HRPMEIKXLISZEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[5-(hydroxymethyl)furan-2-carbonyl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[5-(hydroxymethyl)furan-2-carbonyl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[5-(hydroxymethyl)-2-furoyl]-2-(3-methyl-2-buten-1-yl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.641053
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.28535664
• LogD (pH = 7.4): 0.28535676
• Log P: 0.285357
• Molar Refractivity: 95.6934 cm^3
• Polarizability: 35.97723 Å^3
• Polar Surface Area: 73.99 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: 1.1
• LOG S: -2.67
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 4