6-(7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane-2-carbonyl)-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase ID: 540859
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: N1(C(=O)C2=NNC(=O)CC2)CC2(CN(Cc3ccc(cc3)C(C)C)CCC2)CC1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCC2(C1)CCCN(C2)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H32N4O2/c1-17(2)19-6-4-18(5-7-19)14-26-12-3-10-23(15-26)11-13-27(16-23)22(29)20-8-9-21(28)25-24-20/h4-7,17H,3,8-16H2,1-2H3,(H,25,28)
• InChIKey: KQXLGVTUGJFYSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane-2-carbonyl)-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC Traditional name: 6-{7-[(4-isopropylphenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-4,5-dihydro-2H-pyridazin-3-one
• Synonyms: 6-{[7-(4-isopropylbenzyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-4,5-dihydro-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.643162
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.476078
• LogD (pH = 7.4): 1.1431675
• Log P: 2.6949687
• Molar Refractivity: 114.3629 cm^3
• Polarizability: 44.037643 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: 3.81
• LOG S: -4.45
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 3