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

• ChemBase编号: 370429
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: N1(C(=O)C2=NNC(=O)CC2)CC2(CN(CC(C)(C)C)CCC2)CC1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCC2(C1)CCCN(C2)CC(C)(C)C
• InChI: InChI=1S/C18H30N4O2/c1-17(2,3)11-21-9-4-7-18(12-21)8-10-22(13-18)16(24)14-5-6-15(23)20-19-14/h4-13H2,1-3H3,(H,20,23)
• InChIKey: UYSNCIRXAYXJIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-{[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 11.646732
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0663671
• LogD (pH = 7.4): -0.88471174
• Log P: 1.2508216
• 摩尔折射率: 93.7018 cm^3
• 极化性: 36.375965 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -2.58
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 3