2-ethyl-8-(2-oxo-6-phenyl-1,2-dihydropyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 583556
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CC)CCC2)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)c2ccc([nH]c2=O)c2ccccc2)CCC1=O
• InChI: InChI=1S/C23H27N3O3/c1-2-25-15-23(13-11-20(25)27)12-6-14-26(16-23)22(29)18-9-10-19(24-21(18)28)17-7-4-3-5-8-17/h3-5,7-10H,2,6,11-16H2,1H3,(H,24,28)
• InChIKey: QZKADBXBZSIAPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-8-(2-oxo-6-phenyl-1,2-dihydropyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-ethyl-8-(2-oxo-6-phenyl-1H-pyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-ethyl-8-[(2-oxo-6-phenyl-1,2-dihydropyridin-3-yl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.109157
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9396673
• LogD (pH = 7.4): 0.93892694
• Log P: 0.9396778
• Molar Refractivity: 113.175 cm^3
• Polarizability: 42.663258 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.58
• LOG S: -3.42
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 3