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

• ChemBase编号: 410411
• 分子式: C13H15N3O3S
• 平均质量: 293.3415
• 单一同位素质量: 293.08341236
• SMILES: C12N(C(=O)CNC1=O)CCN(C(=O)c1c(ccs1)C)C2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)c1sccc1C
• InChI: InChI=1S/C13H15N3O3S/c1-8-2-5-20-11(8)13(19)15-3-4-16-9(7-15)12(18)14-6-10(16)17/h2,5,9H,3-4,6-7H2,1H3,(H,14,18)
• InChIKey: HPOWUHAHKMJYDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.994642
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.42044425
• LogD (pH = 7.4): -0.42054084
• Log P: -0.420443
• 摩尔折射率: 73.1719 cm^3
• 极化性: 27.58521 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.21
• LOG S: -2.83
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1