9-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 597939
• Molecular Formular: C19H26ClN3O4
• Molecular Mass: 395.88044
• Monoisotopic Mass: 395.16118401
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCCOC)CC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: COCCCN1CC2(CCN(CC2)C(=O)c2c[nH]c(=O)c(c2)Cl)CCC1=O
• InChI: InChI=1S/C19H26ClN3O4/c1-27-10-2-7-23-13-19(4-3-16(23)24)5-8-22(9-6-19)18(26)14-11-15(20)17(25)21-12-14/h11-12H,2-10,13H2,1H3,(H,21,25)
• InChIKey: HTLVRCZUZGXWJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(5-chloro-6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.242686
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.34943238
• LogD (pH = 7.4): -0.354845
• Log P: -0.34936148
• Molar Refractivity: 103.5224 cm^3
• Polarizability: 39.308952 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.86
• LOG S: -2.66
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 5