6-(3-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-3-oxopropyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 636626
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: C12(N(CC(C1)c1ccccc1)C)CCN(C(=O)CCc1n[nH]c(=O)cc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)CC(CN2C)c1ccccc1)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C22H28N4O2/c1-25-16-18(17-5-3-2-4-6-17)15-22(25)11-13-26(14-12-22)21(28)10-8-19-7-9-20(27)24-23-19/h2-7,9,18H,8,10-16H2,1H3,(H,24,27)
• InChIKey: DTAPJQGFXRHFJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-3-oxopropyl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-(3-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-3-oxopropyl)-2H-pyridazin-3-one
• Synonyms: 6-[3-(1-methyl-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)-3-oxopropyl]-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.575152
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.407729
• LogD (pH = 7.4): -1.3060347
• Log P: 0.725882
• Molar Refractivity: 110.3946 cm^3
• Polarizability: 41.958324 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.44
• LOG S: -3.2
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4