8-[2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 502328
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1CCC2(CN(C(=O)C2)CC(C)C)CC1
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)C(=O)Cn1nc(C)c(cc1=O)C)C
• InChI: InChI=1S/C20H30N4O3/c1-14(2)11-23-13-20(10-18(23)26)5-7-22(8-6-20)19(27)12-24-17(25)9-15(3)16(4)21-24/h9,14H,5-8,10-13H2,1-4H3
• InChIKey: WEJKCGYIISZQAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[2-(3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(3,4-dimethyl-6-oxo-1(6H)-pyridazinyl)acetyl]-2-isobutyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 15.615178
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.124998905
• LogD (pH = 7.4): 0.124999605
• Log P: 0.12499962
• 摩尔折射率: 103.6967 cm^3
• 极化性: 39.520123 Å^3
• 极化表面积: 73.29 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: 0.62
• LOG S: -2.46
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4