8-(3-methylbut-2-enoyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 628138
• Molecular Formular: C13H20N2O2
• Molecular Mass: 236.3101
• Monoisotopic Mass: 236.15247789
• SMILES: C(=O)(N1CCC2(CC(=O)NC2)CC1)C=C(C)C
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)C=C(C)C
• InChI: InChI=1S/C13H20N2O2/c1-10(2)7-12(17)15-5-3-13(4-6-15)8-11(16)14-9-13/h7H,3-6,8-9H2,1-2H3,(H,14,16)
• InChIKey: DCAVJZKSCUMAFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3-methylbut-2-enoyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-(3-methylbut-2-enoyl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-(3-methylbut-2-enoyl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.721324
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.019650565
• LogD (pH = 7.4): 0.019651657
• Log P: 0.019651689
• Molar Refractivity: 66.5269 cm^3
• Polarizability: 25.400629 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: -0.08
• LOG S: -2.16
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1