2-{2-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl}-2-azaspiro[4.4]nonan-3-one

• ChemBase ID: 568181
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: c1(C(=O)C2CN(C(=O)CN3C(=O)CC4(C3)CCCC4)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1nccn1C)CN1CC2(CC1=O)CCCC2
• InChI: InChI=1S/C20H28N4O3/c1-22-10-8-21-19(22)18(27)15-5-4-9-23(12-15)17(26)13-24-14-20(11-16(24)25)6-2-3-7-20/h8,10,15H,2-7,9,11-14H2,1H3
• InChIKey: GRJJXLAUTAWOGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl}-2-azaspiro[4.4]nonan-3-one
• IUPAC Traditional name: 2-{2-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl}-2-azaspiro[4.4]nonan-3-one
• Synonyms: 2-(2-{3-[(1-methyl-1H-imidazol-2-yl)carbonyl]-1-piperidinyl}-2-oxoethyl)-2-azaspiro[4.4]nonan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.693564
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.38066164
• LogD (pH = 7.4): 0.3966444
• Log P: 0.3968528
• Molar Refractivity: 100.498 cm^3
• Polarizability: 38.704887 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.8
• LOG S: -3.45
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 4