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

• ChemBase编号: 563999
• 分子式: C13H22N4O3
• 平均质量: 282.33878
• 单一同位素质量: 282.16919058
• SMILES: C12N(C(=O)CNC1=O)CCN(C2)C(=O)CN(CC)CC
• Canonical SMILES: CCN(CC(=O)N1CCN2C(C1)C(=O)NCC2=O)CC
• InChI: InChI=1S/C13H22N4O3/c1-3-15(4-2)9-12(19)16-5-6-17-10(8-16)13(20)14-7-11(17)18/h10H,3-9H2,1-2H3,(H,14,20)
• InChIKey: DTRGMJFAIZCWBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.551898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.6069136
• LogD (pH = 7.4): -2.838384
• Log P: -2.095806
• 摩尔折射率: 73.4965 cm^3
• 极化性: 28.4412 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.12
• LOG S: -2.67
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4