3-{3,9-diazaspiro[5.5]undecane-3-carbonyl}-1-ethyl-6-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 739994
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N1CCC2(CC1)CCNCC2
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C18H27N3O2/c1-3-21-14(2)4-5-15(17(21)23)16(22)20-12-8-18(9-13-20)6-10-19-11-7-18/h4-5,19H,3,6-13H2,1-2H3
• InChIKey: FMMPLJHHRNYHKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3,9-diazaspiro[5.5]undecane-3-carbonyl}-1-ethyl-6-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-{3,9-diazaspiro[5.5]undecane-3-carbonyl}-1-ethyl-6-methylpyridin-2-one
• Synonyms: 3-(3,9-diazaspiro[5.5]undec-3-ylcarbonyl)-1-ethyl-6-methylpyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Log P: 0.32455936
• Molar Refractivity: 93.5955 cm^3
• Polarizability: 35.156563 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.906385
• LogD (pH = 7.4): -2.4331863

供应商提供(Chembridge)

• Log P: 0.62
• LOG S: -2.04
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1