7-[(3-methylpyridin-4-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase ID: 355994
• Molecular Formular: C15H20N2O2
• Molecular Mass: 260.3315
• Monoisotopic Mass: 260.15247789
• SMILES: N1(C(=O)CCC2(C1)COCC2)Cc1c(cncc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1C)COCC2
• InChI: InChI=1S/C15H20N2O2/c1-12-8-16-6-3-13(12)9-17-10-15(4-2-14(17)18)5-7-19-11-15/h3,6,8H,2,4-5,7,9-11H2,1H3
• InChIKey: NXYDTLHDLGSFBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3-methylpyridin-4-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC Traditional name: 7-[(3-methylpyridin-4-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• Synonyms: 7-[(3-methylpyridin-4-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4650596
• LogD (pH = 7.4): 0.73529726
• Log P: 0.74065363
• Molar Refractivity: 72.9165 cm^3
• Polarizability: 28.21043 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.44
• LOG S: -1.03
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 2