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

• ChemBase ID: 674274
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCC(C)C)CCC2)c[nH]c(=O)cc1
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)C(=O)c2ccc(=O)[nH]c2)CCC1=O)C
• InChI: InChI=1S/C20H29N3O3/c1-15(2)7-11-22-13-20(9-6-18(22)25)8-3-10-23(14-20)19(26)16-4-5-17(24)21-12-16/h4-5,12,15H,3,6-11,13-14H2,1-2H3,(H,21,24)
• InChIKey: SJGJURQWQURIHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylbutyl)-8-(6-oxo-1,6-dihydropyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(3-methylbutyl)-8-(6-oxo-1H-pyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(3-methylbutyl)-8-[(6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.587156
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7436888
• LogD (pH = 7.4): 0.7434442
• Log P: 0.7436942
• Molar Refractivity: 101.0904 cm^3
• Polarizability: 38.5362 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: 0.79
• LOG S: -2.5
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 4