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

• ChemBase ID: 388533
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)CC)CC2)c[nH]c(=O)cc1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C16H21N3O3/c1-2-18-11-16(9-14(18)21)5-7-19(8-6-16)15(22)12-3-4-13(20)17-10-12/h3-4,10H,2,5-9,11H2,1H3,(H,17,20)
• InChIKey: XKIFJJHELNELCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.587162
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1108965
• LogD (pH = 7.4): -1.111142
• Log P: -1.110892
• Molar Refractivity: 82.9698 cm^3
• Polarizability: 31.194468 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: -0.97
• LOG S: -1.89
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 2