8-(2-methylfuran-3-carbonyl)-2-(2-methylpropyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 866137
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: c1(C(=O)N2CCC3(N=C(NC3=O)CC(C)C)CC2)c(occ1)C
• Canonical SMILES: CC(CC1=NC2(C(=O)N1)CCN(CC2)C(=O)c1ccoc1C)C
• InChI: InChI=1S/C17H23N3O3/c1-11(2)10-14-18-16(22)17(19-14)5-7-20(8-6-17)15(21)13-4-9-23-12(13)3/h4,9,11H,5-8,10H2,1-3H3,(H,18,19,22)
• InChIKey: PNBBLXRYHQWOIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-methylfuran-3-carbonyl)-2-(2-methylpropyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 8-(2-methylfuran-3-carbonyl)-2-(2-methylpropyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 2-isobutyl-8-(2-methyl-3-furoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.214067
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9995658
• LogD (pH = 7.4): 1.0038831
• Log P: 1.003939
• Molar Refractivity: 86.2987 cm^3
• Polarizability: 32.576736 Å^3
• Polar Surface Area: 74.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.96
• LOG S: -2.01
• Polar Surface Area: 74.91 Å^2
• Rotatable Bonds: 3