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

• ChemBase编号: 727340
• 分子式: C12H14ClN3O4S2
• 平均质量: 363.84026
• 单一同位素质量: 363.01142562
• SMILES: S(=O)(=O)(c1sc(cc1)Cl)N1CC2N(C(=O)CN(C2=O)C)CC1
• Canonical SMILES: O=C1CN(C)C(=O)C2N1CCN(C2)S(=O)(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C12H14ClN3O4S2/c1-14-7-10(17)16-5-4-15(6-8(16)12(14)18)22(19,20)11-3-2-9(13)21-11/h2-3,8H,4-7H2,1H3
• InChIKey: AWOBLHSRYCNIKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-chlorothiophen-2-yl)sulfonyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-(5-chlorothiophen-2-ylsulfonyl)-2-methyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[(5-chloro-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): -0.15120065
• LogD (pH = 7.4): -0.15120065
• Log P: -0.15120065
• 摩尔折射率: 79.4474 cm^3
• 极化性: 32.210926 Å^3
• 极化表面积: 78.0 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: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.25
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 1