8-[(2-ethyl-1-benzofuran-3-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 537246
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: N12C(C(=O)NCC1=O)CN(Cc1c(oc3c1cccc3)CC)CC2
• Canonical SMILES: CCc1oc2c(c1CN1CCN3C(C1)C(=O)NCC3=O)cccc2
• InChI: InChI=1S/C18H21N3O3/c1-2-15-13(12-5-3-4-6-16(12)24-15)10-20-7-8-21-14(11-20)18(23)19-9-17(21)22/h3-6,14H,2,7-11H2,1H3,(H,19,23)
• InChIKey: UTKLULDGZADSPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.30669
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.351755
• LogD (pH = 7.4): 0.30106282
• Log P: 0.6778657
• 摩尔折射率: 89.4265 cm^3
• 极化性: 35.5238 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.8
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 3