8-[(5-chlorofuran-2-yl)methyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 772005
• 分子式: C13H16ClN3O3
• 平均质量: 297.73744
• 单一同位素质量: 297.08801907
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)Cc1oc(cc1)Cl
• Canonical SMILES: O=C1CN(C)C(=O)C2N1CCN(C2)Cc1ccc(o1)Cl
• InChI: InChI=1S/C13H16ClN3O3/c1-15-8-12(18)17-5-4-16(7-10(17)13(15)19)6-9-2-3-11(14)20-9/h2-3,10H,4-8H2,1H3
• InChIKey: YDSVHYQZUGGAEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-chlorofuran-2-yl)methyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-[(5-chlorofuran-2-yl)methyl]-2-methyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[(5-chloro-2-furyl)methyl]-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 17.658913
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0942043
• LogD (pH = 7.4): -0.6117978
• Log P: -0.6003634
• 摩尔折射率: 73.0052 cm^3
• 极化性: 28.32376 Å^3
• 极化表面积: 57.0 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: -0.1
• LOG S: -2.6
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 2