9-(2-aminopyridine-4-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 497513
• Molecular Formular: C21H26N6O2
• Molecular Mass: 394.47014
• Monoisotopic Mass: 394.2117241
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(ncc1)N)CC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCC1=O)CCN(CC2)C(=O)c1ccnc(c1)N
• InChI: InChI=1S/C21H26N6O2/c1-15-11-25-17(12-24-15)13-27-14-21(4-2-19(27)28)5-8-26(9-6-21)20(29)16-3-7-23-18(22)10-16/h3,7,10-12H,2,4-6,8-9,13-14H2,1H3,(H2,22,23)
• InChIKey: RMNPKKPXOIRUDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-aminopyridine-4-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(2-aminopyridine-4-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(2-aminoisonicotinoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.91604525
• LogD (pH = 7.4): -0.79617184
• Log P: -0.79438895
• Molar Refractivity: 109.317 cm^3
• Polarizability: 41.162956 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: -0.82
• LOG S: -2.69
• Polar Surface Area: 105.31 Å^2
• Rotatable Bonds: 3