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

• ChemBase ID: 846876
• Molecular Formular: C21H26N6O2
• Molecular Mass: 394.47014
• Monoisotopic Mass: 394.2117241
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)c1cnc(cc1)N)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: Nc1ccc(cn1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ncc(nc1)C
• InChI: InChI=1S/C21H26N6O2/c1-15-9-24-17(11-23-15)12-27-14-21(7-5-19(27)28)6-2-8-26(13-21)20(29)16-3-4-18(22)25-10-16/h3-4,9-11H,2,5-8,12-14H2,1H3,(H2,22,25)
• InChIKey: NFDGTNOBUVQKKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(6-aminopyridine-3-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(6-aminopyridine-3-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[(6-aminopyridin-3-yl)carbonyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8233281
• LogD (pH = 7.4): -0.64142376
• Log P: -0.6384815
• Molar Refractivity: 109.163 cm^3
• Polarizability: 41.162598 Å^3
• Polar Surface Area: 105.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.38
• LOG S: -3.06
• Polar Surface Area: 105.31 Å^2
• Rotatable Bonds: 3