2-(3-methylbut-2-en-1-yl)-8-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 743954
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CCC1=NNC(=O)CC1)CC2)CC=C(C)C
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1CCC2(CC1)CC(=O)N(C2)CC=C(C)C
• InChI: InChI=1S/C20H30N4O3/c1-15(2)7-10-24-14-20(13-19(24)27)8-11-23(12-9-20)18(26)6-4-16-3-5-17(25)22-21-16/h7H,3-6,8-14H2,1-2H3,(H,22,25)
• InChIKey: ZZNVJCDANBBZJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylbut-2-en-1-yl)-8-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-(3-methylbut-2-en-1-yl)-8-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-(3-methylbut-2-en-1-yl)-8-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.884602
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15588965
• LogD (pH = 7.4): -0.1558202
• Log P: -0.15580656
• Molar Refractivity: 103.5556 cm^3
• Polarizability: 39.520123 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.01
• LOG S: -3.23
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 5