N-(1-{2-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl}-3-methyl-1-oxobutan-2-yl)acetamide

• ChemBase ID: 330607
• Molecular Formular: C18H30N4O3
• Molecular Mass: 350.4558
• Monoisotopic Mass: 350.23179084
• SMILES: C12(N=C(NC1=O)CCCC)CCN(C(=O)C(NC(=O)C)C(C)C)CC2
• Canonical SMILES: CCCCC1=NC2(C(=O)N1)CCN(CC2)C(=O)C(C(C)C)NC(=O)C
• InChI: InChI=1S/C18H30N4O3/c1-5-6-7-14-20-17(25)18(21-14)8-10-22(11-9-18)16(24)15(12(2)3)19-13(4)23/h12,15H,5-11H2,1-4H3,(H,19,23)(H,20,21,25)
• InChIKey: CTVSCTIYTNRZTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{2-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl}-3-methyl-1-oxobutan-2-yl)acetamide
• IUPAC Traditional name: N-(1-{2-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl}-3-methyl-1-oxobutan-2-yl)acetamide
• Synonyms: N-{1-[(2-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)carbonyl]-2-methylpropyl}acetamide

CALCULATED PROPERTIES

JChem

• Log P: 0.3184836
• Molar Refractivity: 94.3105 cm^3
• Polarizability: 36.815685 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.562364
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.30135924
• LogD (pH = 7.4): 0.3182611

供应商提供(Chembridge)

• Log P: -1.36
• LOG S: -1.9
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2