2-[2-(dimethylamino)ethyl]-8-(6-oxo-1,6-dihydropyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 759237
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCN(C)C)CCC2)c[nH]c(=O)cc1
• Canonical SMILES: CN(CCN1CC2(CCCN(C2)C(=O)c2ccc(=O)[nH]c2)CCC1=O)C
• InChI: InChI=1S/C19H28N4O3/c1-21(2)10-11-22-13-19(8-6-17(22)25)7-3-9-23(14-19)18(26)15-4-5-16(24)20-12-15/h4-5,12H,3,6-11,13-14H2,1-2H3,(H,20,24)
• InChIKey: ZETPFKMXSUTOIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(dimethylamino)ethyl]-8-(6-oxo-1,6-dihydropyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[2-(dimethylamino)ethyl]-8-(6-oxo-1H-pyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[2-(dimethylamino)ethyl]-8-[(6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.590423
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.7031465
• LogD (pH = 7.4): -1.9480447
• Log P: -0.8485794
• Molar Refractivity: 100.6873 cm^3
• Polarizability: 38.2284 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.99
• LOG S: -2.29
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 4