8-(2,2,3-trimethylbut-3-enoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 697057
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: C12N(C(=O)CNC1=O)CCN(C(=O)C(C(=C)C)(C)C)C2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)C(C(=C)C)(C)C
• InChI: InChI=1S/C14H21N3O3/c1-9(2)14(3,4)13(20)16-5-6-17-10(8-16)12(19)15-7-11(17)18/h10H,1,5-8H2,2-4H3,(H,15,19)
• InChIKey: AFWHLYTWBBOMCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.561694
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5174426
• LogD (pH = 7.4): -0.51746833
• Log P: -0.5174418
• 摩尔折射率: 73.1998 cm^3
• 极化性: 28.493475 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 0.23
• LOG S: -2.75
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2