6-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase ID: 386928
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: N1(C(=O)C2=NNC(=O)CC2)CC2(CN(CCCc3ccccc3)CCC2)CC1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCC2(C1)CCCN(C2)CCCc1ccccc1
• InChI: InChI=1S/C22H30N4O2/c27-20-10-9-19(23-24-20)21(28)26-15-12-22(17-26)11-5-14-25(16-22)13-4-8-18-6-2-1-3-7-18/h1-3,6-7H,4-5,8-17H2,(H,24,27)
• InChIKey: XRNZJFHSTLNROG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.6452465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1927812
• LogD (pH = 7.4): 0.11916723
• Log P: 2.1831894
• Molar Refractivity: 109.5281 cm^3
• Polarizability: 42.202084 Å^3
• Polar Surface Area: 65.01 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: 2.94
• LOG S: -4.11
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 5