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

• ChemBase ID: 540601
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: N1=C(NC(=O)C21CCN(C(=O)c1cocc1)CC2)CC(C)C
• Canonical SMILES: CC(CC1=NC2(C(=O)N1)CCN(CC2)C(=O)c1cocc1)C
• InChI: InChI=1S/C16H21N3O3/c1-11(2)9-13-17-15(21)16(18-13)4-6-19(7-5-16)14(20)12-3-8-22-10-12/h3,8,10-11H,4-7,9H2,1-2H3,(H,17,18,21)
• InChIKey: XDRMVVBRRAMBRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(furan-3-carbonyl)-2-(2-methylpropyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 8-(furan-3-carbonyl)-2-(2-methylpropyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 8-(3-furoyl)-2-isobutyl-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): 0.8009385
• LogD (pH = 7.4): 0.8043337
• Log P: 0.80437773
• Molar Refractivity: 81.149 cm^3
• Polarizability: 30.81726 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: -1.46
• LOG S: -1.48
• Polar Surface Area: 74.91 Å^2
• Rotatable Bonds: 3