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

• ChemBase编号: 318200
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)Cc1oc(cc1)CCC
• Canonical SMILES: CCCc1ccc(o1)CN1CCN2C(C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C16H23N3O3/c1-3-4-12-5-6-13(22-12)9-18-7-8-19-14(10-18)16(21)17(2)11-15(19)20/h5-6,14H,3-4,7-11H2,1-2H3
• InChIKey: NPJSQZRSIBRTIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[(5-propylfuran-2-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 2-methyl-8-[(5-propylfuran-2-yl)methyl]-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: 2-methyl-8-[(5-propyl-2-furyl)methyl]tetrahydro-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): -0.9298871
• LogD (pH = 7.4): 0.1762826
• Log P: 0.24723366
• 摩尔折射率: 82.474 cm^3
• 极化性: 31.731628 Å^3
• 极化表面积: 57.0 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: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.46
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 4