8-(3,6-dimethylpyrazin-2-yl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 833902
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: N1(C(=O)CC2(C1)CCN(c1nc(cnc1C)C)CC2)CC(C)C
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)c1nc(C)cnc1C)C
• InChI: InChI=1S/C18H28N4O/c1-13(2)11-22-12-18(9-16(22)23)5-7-21(8-6-18)17-15(4)19-10-14(3)20-17/h10,13H,5-9,11-12H2,1-4H3
• InChIKey: WPNGWIGQSVWSAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3,6-dimethylpyrazin-2-yl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(3,6-dimethylpyrazin-2-yl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(3,6-dimethyl-2-pyrazinyl)-2-isobutyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1868258
• LogD (pH = 7.4): 1.1874131
• Log P: 1.1874205
• 摩尔折射率: 91.9746 cm^3
• 极化性: 35.05543 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.68
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3