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

• ChemBase ID: 612577
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCc3ncccc3)CCC2)c[nH]c(=O)cc1
• Canonical SMILES: O=c1ccc(c[nH]1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C22H26N4O3/c27-19-6-5-17(14-24-19)21(29)26-12-3-9-22(16-26)10-7-20(28)25(15-22)13-8-18-4-1-2-11-23-18/h1-2,4-6,11,14H,3,7-10,12-13,15-16H2,(H,24,27)
• InChIKey: BKYYXPDJOGUSOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.587156
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.08591671
• LogD (pH = 7.4): -0.04277303
• Log P: -0.04193859
• Molar Refractivity: 109.3011 cm^3
• Polarizability: 41.708057 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.45
• LOG S: -1.7
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 4