4-[(5-ethylpyridin-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 773098
• Molecular Formular: C18H28N4O
• Molecular Mass: 316.44112
• Monoisotopic Mass: 316.22631154
• SMILES: C12(N(CCN(C1)Cc1ncc(cc1)CC)C)CCC(=O)NCC2
• Canonical SMILES: CCc1ccc(nc1)CN1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C18H28N4O/c1-3-15-4-5-16(20-12-15)13-22-11-10-21(2)18(14-22)7-6-17(23)19-9-8-18/h4-5,12H,3,6-11,13-14H2,1-2H3,(H,19,23)
• InChIKey: ZPLXUZHPTQBXKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-ethylpyridin-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-[(5-ethylpyridin-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-[(5-ethylpyridin-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.50879
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2901192
• LogD (pH = 7.4): -0.6180726
• Log P: 0.87591296
• Molar Refractivity: 92.328 cm^3
• Polarizability: 36.09487 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.28
• LOG S: -1.28
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3