8-[3-(thiophen-3-yl)propanoyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 354816
• 分子式: C14H17N3O3S
• 平均质量: 307.36808
• 单一同位素质量: 307.09906242
• SMILES: C12N(C(=O)CNC1=O)CCN(C2)C(=O)CCc1cscc1
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)CCc1cscc1
• InChI: InChI=1S/C14H17N3O3S/c18-12(2-1-10-3-6-21-9-10)16-4-5-17-11(8-16)14(20)15-7-13(17)19/h3,6,9,11H,1-2,4-5,7-8H2,(H,15,20)
• InChIKey: SLVCFHZZYLETEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.1962385
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6415706
• LogD (pH = 7.4): -0.6416313
• Log P: -0.6415698
• 摩尔折射率: 76.999 cm^3
• 极化性: 29.672758 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 0.1
• LOG S: -2.83
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3