8-[(5-ethylthiophen-2-yl)sulfonyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 579934
• 分子式: C14H19N3O4S2
• 平均质量: 357.44836
• 单一同位素质量: 357.0816981
• SMILES: S(=O)(=O)(c1sc(cc1)CC)N1CC2N(C(=O)CN(C2=O)C)CC1
• Canonical SMILES: CCc1ccc(s1)S(=O)(=O)N1CCN2C(C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C14H19N3O4S2/c1-3-10-4-5-13(22-10)23(20,21)16-6-7-17-11(8-16)14(19)15(2)9-12(17)18/h4-5,11H,3,6-9H2,1-2H3
• InChIKey: UWBNZPBPOTUGCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-ethylthiophen-2-yl)sulfonyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-(5-ethylthiophen-2-ylsulfonyl)-2-methyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[(5-ethyl-2-thienyl)sulfonyl]-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 17.01647
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.16918817
• LogD (pH = 7.4): 0.16918817
• Log P: 0.16918817
• 摩尔折射率: 85.063 cm^3
• 极化性: 33.752773 Å^3
• 极化表面积: 78.0 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: 0
• Log P: 1.79
• LOG S: -3.34
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 2