1-{2-[2-(3-methoxypropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase ID: 776248
• Molecular Formular: C18H26N4O5
• Molecular Mass: 378.42284
• Monoisotopic Mass: 378.19031995
• SMILES: n1(CC(=O)N2CCC3(CN(C(=O)C3)CCCOC)CC2)[nH]c(=O)ccc1=O
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)C(=O)Cn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C18H26N4O5/c1-27-10-2-7-21-13-18(11-16(21)25)5-8-20(9-6-18)17(26)12-22-15(24)4-3-14(23)19-22/h3-4H,2,5-13H2,1H3,(H,19,23)
• InChIKey: FRLBWEZKXBJBON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(3-methoxypropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC Traditional name: 1-{2-[2-(3-methoxypropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl}-2H-pyridazine-3,6-dione
• Synonyms: 1-{2-[2-(3-methoxypropyl)-3-oxo-2,8-diazaspiro[4.5]dec-8-yl]-2-oxoethyl}-1,2-dihydro-3,6-pyridazinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.370491
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4189384
• LogD (pH = 7.4): -2.4193444
• Log P: -2.418933
• Molar Refractivity: 97.7183 cm^3
• Polarizability: 37.116245 Å^3
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.3
• LOG S: -2.16
• Polar Surface Area: 104.71 Å^2
• Rotatable Bonds: 6