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

• ChemBase ID: 511926
• Molecular Formular: C21H28N6O
• Molecular Mass: 380.48662
• Monoisotopic Mass: 380.23245955
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1c(nccc1)N)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)Cc1cccnc1N
• InChI: InChI=1S/C21H28N6O/c1-16-10-25-18(11-24-16)13-27-15-21(7-5-19(27)28)6-3-9-26(14-21)12-17-4-2-8-23-20(17)22/h2,4,8,10-11H,3,5-7,9,12-15H2,1H3,(H2,22,23)
• InChIKey: DKBZUAZVMAHZLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2-aminopyridin-3-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-[(2-aminopyridin-3-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[(2-aminopyridin-3-yl)methyl]-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): -2.6722343
• LogD (pH = 7.4): -0.8552423
• Log P: 0.0049228575
• Molar Refractivity: 108.8339 cm^3
• Polarizability: 41.666393 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.09
• LOG S: -3.36
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 4