9-[(2-aminopyridin-3-yl)methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 470052
• Molecular Formular: C17H26N4O
• Molecular Mass: 302.41454
• Monoisotopic Mass: 302.21066147
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(nccc1)N)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2cccnc2N)CCC1=O
• InChI: InChI=1S/C17H26N4O/c1-2-21-13-17(6-5-15(21)22)7-10-20(11-8-17)12-14-4-3-9-19-16(14)18/h3-4,9H,2,5-8,10-13H2,1H3,(H2,18,19)
• InChIKey: MKJZBJRIMGENLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2-aminopyridin-3-yl)methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(2-aminopyridin-3-yl)methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(2-aminopyridin-3-yl)methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1237507
• LogD (pH = 7.4): -0.31554064
• Log P: 0.703853
• Molar Refractivity: 89.3684 cm^3
• Polarizability: 33.94156 Å^3
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.88
• LOG S: -2.16
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 3