2-ethyl-8-(5-methylpyrazine-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 589187
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: C(=O)(c1ncc(nc1)C)N1CCC2(CN(C(=O)C2)CC)CC1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C16H22N4O2/c1-3-19-11-16(8-14(19)21)4-6-20(7-5-16)15(22)13-10-17-12(2)9-18-13/h9-10H,3-8,11H2,1-2H3
• InChIKey: DDESOTDZXDVDMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-(5-methylpyrazine-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-(5-methylpyrazine-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-[(5-methyl-2-pyrazinyl)carbonyl]-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): -0.8501052
• LogD (pH = 7.4): -0.8501035
• Log P: -0.8501035
• 摩尔折射率: 82.1452 cm^3
• 极化性: 31.341743 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.16
• LOG S: -2.58
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2