4-(2-{3-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase ID: 367310
• Molecular Formular: C15H21N3O4
• Molecular Mass: 307.34494
• Monoisotopic Mass: 307.15320617
• SMILES: c1(c(=O)[nH][nH]c(=O)c1)CC(=O)N1CCC2(CC1)CCOCC2
• Canonical SMILES: O=C(N1CCC2(CC1)CCOCC2)Cc1cc(=O)[nH][nH]c1=O
• InChI: InChI=1S/C15H21N3O4/c19-12-9-11(14(21)17-16-12)10-13(20)18-5-1-15(2-6-18)3-7-22-8-4-15/h9H,1-8,10H2,(H,16,19)(H,17,21)
• InChIKey: SVZQNPGCYFXYGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{3-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC Traditional name: 4-(2-{3-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)-1,2-dihydropyridazine-3,6-dione
• Synonyms: 4-[2-(3-oxa-9-azaspiro[5.5]undec-9-yl)-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.269044
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4387643
• LogD (pH = 7.4): -1.4392774
• Log P: -1.4387577
• Molar Refractivity: 79.6055 cm^3
• Polarizability: 30.344244 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.18
• LOG S: -2.6
• Polar Surface Area: 95.26 Å^2
• Rotatable Bonds: 2