8-(2-methoxyacetyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 856964
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)COC)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: COCC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1cnc(cn1)C
• InChI: InChI=1S/C18H26N4O3/c1-14-8-20-15(9-19-14)10-22-13-18(6-4-16(22)23)5-3-7-21(12-18)17(24)11-25-2/h8-9H,3-7,10-13H2,1-2H3
• InChIKey: AVXZKUJGPIZUCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-methoxyacetyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(2-methoxyacetyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(methoxyacetyl)-2-[(5-methyl-2-pyrazinyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.831594
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2146518
• LogD (pH = 7.4): -1.2146368
• Log P: -1.2146366
• Molar Refractivity: 92.0889 cm^3
• Polarizability: 35.931084 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.49
• LOG S: -2.62
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4