2-butyl-8-cycloheptyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 369299
• Molecular Formular: C18H31N3O
• Molecular Mass: 305.45824
• Monoisotopic Mass: 305.24671263
• SMILES: C12(N=C(NC1=O)CCCC)CCN(CC2)C1CCCCCC1
• Canonical SMILES: CCCCC1=NC2(C(=O)N1)CCN(CC2)C1CCCCCC1
• InChI: InChI=1S/C18H31N3O/c1-2-3-10-16-19-17(22)18(20-16)11-13-21(14-12-18)15-8-6-4-5-7-9-15/h15H,2-14H2,1H3,(H,19,20,22)
• InChIKey: GPKSVPSVYBTWFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-8-cycloheptyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 2-butyl-8-cycloheptyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 2-butyl-8-cycloheptyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.216868
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5115404
• LogD (pH = 7.4): 0.26475272
• Log P: 2.9844522
• Molar Refractivity: 89.3615 cm^3
• Polarizability: 35.15796 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.41
• LOG S: -2.63
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 4