7-(2-hydroxyethyl)-2-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 400783
• Molecular Formular: C17H24N4O4
• Molecular Mass: 348.39686
• Monoisotopic Mass: 348.17975527
• SMILES: C12(C(=O)N(CCC2)CCO)CN(C(=O)CCc2n[nH]c(=O)cc2)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C17H24N4O4/c22-11-10-20-8-1-6-17(16(20)25)7-9-21(12-17)15(24)5-3-13-2-4-14(23)19-18-13/h2,4,22H,1,3,5-12H2,(H,19,23)
• InChIKey: YLLQBKLBSVXFSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-hydroxyethyl)-2-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-(2-hydroxyethyl)-2-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-(2-hydroxyethyl)-2-[3-(6-oxo-1,6-dihydro-3-pyridazinyl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.502819
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5698227
• LogD (pH = 7.4): -1.5701219
• Log P: -1.5698184
• Molar Refractivity: 91.8515 cm^3
• Polarizability: 34.680965 Å^3
• Polar Surface Area: 102.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.51
• LOG S: -1.76
• Polar Surface Area: 106.6 Å^2
• Rotatable Bonds: 5