7-[(2-aminopyridin-3-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase ID: 743272
• Molecular Formular: C13H18N4O2
• Molecular Mass: 262.30762
• Monoisotopic Mass: 262.14297584
• SMILES: C1(=O)N(CC2(O1)CN(Cc1c(nccc1)N)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)Cc1cccnc1N
• InChI: InChI=1S/C13H18N4O2/c1-16-8-13(19-12(16)18)4-6-17(9-13)7-10-3-2-5-15-11(10)14/h2-3,5H,4,6-9H2,1H3,(H2,14,15)
• InChIKey: HJBSAMYKIGIRBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2-aminopyridin-3-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC Traditional name: 7-[(2-aminopyridin-3-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• Synonyms: 7-[(2-amino-3-pyridinyl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.310811
• LogD (pH = 7.4): -0.5362862
• Log P: 0.027777364
• Molar Refractivity: 71.8588 cm^3
• Polarizability: 27.291248 Å^3
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.11
• LOG S: -1.32
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 2