8-(6-oxo-1,6-dihydropyridine-3-carbonyl)-2-[(2E)-3-phenylprop-2-en-1-yl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 593945
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)C/C=C/c3ccccc3)CC2)c[nH]c(=O)cc1
• Canonical SMILES: O=C1CC2(CN1C/C=C/c1ccccc1)CCN(CC2)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C23H25N3O3/c27-20-9-8-19(16-24-20)22(29)25-13-10-23(11-14-25)15-21(28)26(17-23)12-4-7-18-5-2-1-3-6-18/h1-9,16H,10-15,17H2,(H,24,27)/b7-4+
• InChIKey: SBPLOOHQUHFXJY-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(6-oxo-1,6-dihydropyridine-3-carbonyl)-2-[(2E)-3-phenylprop-2-en-1-yl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-(6-oxo-1H-pyridine-3-carbonyl)-2-[(2E)-3-phenylprop-2-en-1-yl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[(6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-2-[(2E)-3-phenyl-2-propen-1-yl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.587162
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8666842
• LogD (pH = 7.4): 0.86643875
• Log P: 0.8666887
• Molar Refractivity: 113.1524 cm^3
• Polarizability: 42.424816 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.88
• LOG S: -2.81
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 4