4-(2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase ID: 752338
• Molecular Formular: C15H21N3O5
• Molecular Mass: 323.34434
• Monoisotopic Mass: 323.14812079
• SMILES: c1(c(=O)[nH][nH]c(=O)c1)CC(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)Cc1cc(=O)[nH][nH]c1=O
• InChI: InChI=1S/C15H21N3O5/c19-11-2-1-7-23-15(11)3-5-18(6-4-15)13(21)9-10-8-12(20)16-17-14(10)22/h8,11,19H,1-7,9H2,(H,16,20)(H,17,22)
• InChIKey: BQEDQOZAXAMRAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC Traditional name: 4-(2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)-1,2-dihydropyridazine-3,6-dione
• Synonyms: 4-[2-(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)-2-oxoethyl]-1,2-dihydro-3,6-pyridazinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.046574
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.3932674
• LogD (pH = 7.4): -2.3941236
• Log P: -2.3932564
• Molar Refractivity: 80.7591 cm^3
• Polarizability: 31.019918 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.58
• LOG S: -2.37
• Polar Surface Area: 115.49 Å^2
• Rotatable Bonds: 2