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

• ChemBase编号: 420008
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)Cc1ccc(C#C)cc1
• Canonical SMILES: C#Cc1ccc(cc1)CN1CCN2C(C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C17H19N3O2/c1-3-13-4-6-14(7-5-13)10-19-8-9-20-15(11-19)17(22)18(2)12-16(20)21/h1,4-7,15H,8-12H2,2H3
• InChIKey: QVNPERCSJOMJHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.661762
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2918185
• LogD (pH = 7.4): 0.038876753
• Log P: 0.17116992
• 摩尔折射率: 80.9807 cm^3
• 极化性: 31.962841 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.13
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3