8-(2-butoxybenzoyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 451875
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C(=O)c1c(OCCCC)cccc1)C2
• Canonical SMILES: CCCCOc1ccccc1C(=O)N1CCN2C(C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C19H25N3O4/c1-3-4-11-26-16-8-6-5-7-14(16)18(24)21-9-10-22-15(12-21)19(25)20(2)13-17(22)23/h5-8,15H,3-4,9-13H2,1-2H3
• InChIKey: HVXBKYVRNZQUJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-butoxybenzoyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-(2-butoxybenzoyl)-2-methyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-(2-butoxybenzoyl)-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 17.393278
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.543158
• LogD (pH = 7.4): 0.54315805
• Log P: 0.54315805
• 摩尔折射率: 96.4743 cm^3
• 极化性: 36.943687 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.82
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5