6-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 452548
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CC2(CN(CCC3CCCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CCC1CCCCC1)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C22H34N4O2/c1-24-20(27)9-8-19(23-24)21(28)26-15-12-22(17-26)11-5-13-25(16-22)14-10-18-6-3-2-4-7-18/h8-9,18H,2-7,10-17H2,1H3
• InChIKey: VUTPYZDUDIEUDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-2-methylpyridazin-3-one
• 别名: 6-{[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8833635
• LogD (pH = 7.4): 0.17667875
• Log P: 2.5554626
• 摩尔折射率: 111.9492 cm^3
• 极化性: 42.764736 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -4.63
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4