8-(2,6-dimethylpyridin-4-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 644964
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: N1(C(=O)CCC2(C1)CN(c1cc(nc(c1)C)C)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCCN(C2)c2cc(C)nc(c2)C)CCC1=O
• InChI: InChI=1S/C22H29N5O/c1-16-9-20(10-17(2)25-16)26-8-4-6-22(14-26)7-5-21(28)27(15-22)13-19-12-23-18(3)11-24-19/h9-12H,4-8,13-15H2,1-3H3
• InChIKey: KACQAIDVDGNYKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2,6-dimethylpyridin-4-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(2,6-dimethylpyridin-4-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(2,6-dimethyl-4-pyridinyl)-2-[(5-methyl-2-pyrazinyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 1.68
• LOG S: -3.4

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.242759
• LogD (pH = 7.4): -0.9479481
• Log P: 0.6687787
• Molar Refractivity: 108.8889 cm^3
• Polarizability: 41.82562 Å^3
• Polar Surface Area: 62.22 Å^2