8-(5-acetylpyridin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 726508
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: N1(C(=O)CC2(C1)CCN(c1ncc(C(=O)C)cc1)CC2)C
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)c1ccc(cn1)C(=O)C
• InChI: InChI=1S/C16H21N3O2/c1-12(20)13-3-4-14(17-10-13)19-7-5-16(6-8-19)9-15(21)18(2)11-16/h3-4,10H,5-9,11H2,1-2H3
• InChIKey: HFSRZJGRHXAOII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(5-acetylpyridin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-(5-acetylpyridin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-(5-acetyl-2-pyridinyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.076042
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.31511834
• LogD (pH = 7.4): 0.45358565
• Log P: 0.45569697
• Molar Refractivity: 81.6071 cm^3
• Polarizability: 30.639635 Å^3
• Polar Surface Area: 53.51 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: 0.86
• LOG S: -2.03
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 2