9-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 549407
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: c1(c([nH]cc(c1=O)C)CN1CCC2(CN(C(=O)CC2)CC)CC1)C
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2[nH]cc(c(=O)c2C)C)CCC1=O
• InChI: InChI=1S/C19H29N3O2/c1-4-22-13-19(6-5-17(22)23)7-9-21(10-8-19)12-16-15(3)18(24)14(2)11-20-16/h11H,4-10,12-13H2,1-3H3,(H,20,24)
• InChIKey: NNAZXTXKMNTLMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 97.3309 cm^3
• Polarizability: 36.99744 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.837925
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2156881
• LogD (pH = 7.4): 0.53700256
• Log P: 1.1701132

供应商提供(Chembridge)

• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 1.59
• LOG S: -2.98