2-(3-methylbutyl)-8-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 423658
• Molecular Formular: C19H30N4O3
• Molecular Mass: 362.4665
• Monoisotopic Mass: 362.23179084
• SMILES: N1=C(C(=O)N2CC3(CN(C(=O)CC3)CCC(C)C)CCC2)CCC(=O)N1
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)C(=O)C2=NNC(=O)CC2)CCC1=O)C
• InChI: InChI=1S/C19H30N4O3/c1-14(2)7-11-22-12-19(9-6-17(22)25)8-3-10-23(13-19)18(26)15-4-5-16(24)21-20-15/h14H,3-13H2,1-2H3,(H,21,24)
• InChIKey: DFJZWUGLAKIIRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylbutyl)-8-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(3-methylbutyl)-8-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(3-methylbutyl)-8-[(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.642292
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.82907224
• LogD (pH = 7.4): 0.82905096
• Log P: 0.829073
• Molar Refractivity: 98.2082 cm^3
• Polarizability: 37.931522 Å^3
• Polar Surface Area: 82.08 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: -0.28
• LOG S: -2.91
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 4