8-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 335148
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)C(=O)COc1c(nc(cc1)C)CC
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCN2C(C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C18H24N4O4/c1-4-13-15(6-5-12(2)19-13)26-11-17(24)21-7-8-22-14(9-21)18(25)20(3)10-16(22)23/h5-6,14H,4,7-11H2,1-3H3
• InChIKey: QUXXVTMCOSDNFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-2-methyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-{[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 16.495014
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.829687
• LogD (pH = 7.4): -1.232115
• Log P: -1.2147368
• 摩尔折射率: 93.0821 cm^3
• 极化性: 36.143955 Å^3
• 极化表面积: 83.05 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: 5
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.25
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 4