2-[(2-aminopyridin-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 552656
• Molecular Formular: C14H20N4O
• Molecular Mass: 260.3348
• Monoisotopic Mass: 260.16371128
• SMILES: C12(C(=O)NCCC2)CN(Cc2c(nccc2)N)CC1
• Canonical SMILES: O=C1NCCCC21CCN(C2)Cc1cccnc1N
• InChI: InChI=1S/C14H20N4O/c15-12-11(3-1-6-16-12)9-18-8-5-14(10-18)4-2-7-17-13(14)19/h1,3,6H,2,4-5,7-10H2,(H2,15,16)(H,17,19)
• InChIKey: OEYDZBMJRKDVCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-aminopyridin-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-[(2-aminopyridin-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[(2-amino-3-pyridinyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3358755
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0735884
• LogD (pH = 7.4): -1.4564826
• Log P: 0.19073471
• Molar Refractivity: 75.1739 cm^3
• Polarizability: 28.418818 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.78
• LOG S: -1.74
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 2