8-[2-(2,3-dihydro-1H-isoindol-2-yl)acetyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 456616
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: C12N(C(=O)CNC1=O)CCN(C2)C(=O)CN1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)CN1Cc2c(C1)cccc2
• InChI: InChI=1S/C17H20N4O3/c22-15-7-18-17(24)14-10-20(5-6-21(14)15)16(23)11-19-8-12-3-1-2-4-13(12)9-19/h1-4,14H,5-11H2,(H,18,24)
• InChIKey: UWZKBTXRZCYSJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.189257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.365629
• LogD (pH = 7.4): -1.3842789
• Log P: -1.3337213
• 摩尔折射率: 87.1665 cm^3
• 极化性: 33.583645 Å^3
• 极化表面积: 72.96 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: 1
• Log P: 0.47
• LOG S: -2.0
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 2