8-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 483375
• Molecular Formular: C16H20ClN3O3
• Molecular Mass: 337.8013
• Monoisotopic Mass: 337.1193192
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)CC)CC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C16H20ClN3O3/c1-2-19-10-16(8-13(19)21)3-5-20(6-4-16)15(23)11-7-12(17)14(22)18-9-11/h7,9H,2-6,8,10H2,1H3,(H,18,22)
• InChIKey: YVUNRXKFCDVMLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[(5-chloro-6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.242686
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.45017728
• LogD (pH = 7.4): -0.45558995
• Log P: -0.45010644
• Molar Refractivity: 87.7611 cm^3
• Polarizability: 33.088196 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.78
• LOG S: -2.31
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 2