7-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 648251
• Molecular Formular: C14H16ClN3O4
• Molecular Mass: 325.74754
• Monoisotopic Mass: 325.08293369
• SMILES: c1(C(=O)N2CC3(OC(=O)N(C3)C)CCC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C14H16ClN3O4/c1-17-7-14(22-13(17)21)3-2-4-18(8-14)12(20)9-5-10(15)11(19)16-6-9/h5-6H,2-4,7-8H2,1H3,(H,16,19)
• InChIKey: WSZSWOHWJSEJCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-[(5-chloro-6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.242655
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.16432172
• LogD (pH = 7.4): -0.16973467
• Log P: -0.16425076
• Molar Refractivity: 79.4971 cm^3
• Polarizability: 30.18688 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.21
• LOG S: -1.85
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 1