8-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 586219
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 346.1641052
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N1CCC2(N(C(=O)NC2=O)CC)CC1
• Canonical SMILES: CCN1C(=O)NC(=O)C21CCN(CC2)C(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C17H22N4O4/c1-4-21-16(25)19-15(24)17(21)5-7-20(8-6-17)14(23)12-9-10(2)11(3)18-13(12)22/h9H,4-8H2,1-3H3,(H,18,22)(H,19,24,25)
• InChIKey: VRINBYJUCZKYMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-[(5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.345723
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1150107
• LogD (pH = 7.4): -1.1154794
• Log P: -1.1150042
• Molar Refractivity: 92.0305 cm^3
• Polarizability: 34.30081 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.33
• LOG S: -2.75
• Polar Surface Area: 102.58 Å^2
• Rotatable Bonds: 2