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

• ChemBase ID: 755245
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1c(nccc1)N)CCC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CCCN(C2)Cc2cccnc2N)CCC1=O
• InChI: InChI=1S/C19H30N4O2/c1-25-12-4-11-23-15-19(8-6-17(23)24)7-3-10-22(14-19)13-16-5-2-9-21-18(16)20/h2,5,9H,3-4,6-8,10-15H2,1H3,(H2,20,21)
• InChIKey: JBXABAWTTIFKHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2-aminopyridin-3-yl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-[(2-aminopyridin-3-yl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[(2-amino-3-pyridinyl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.71
• LOG S: -2.33
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 100.3747 cm^3
• Polarizability: 38.319183 Å^3
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2100177
• LogD (pH = 7.4): -0.39386907
• Log P: 0.5159368