8-[(dimethyl-1,3-thiazol-5-yl)sulfonyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 554928
• 分子式: C13H18N4O4S2
• 平均质量: 358.43642
• 单一同位素质量: 358.07694708
• SMILES: S(=O)(=O)(c1sc(nc1C)C)N1CC2N(C(=O)CN(C2=O)C)CC1
• Canonical SMILES: O=C1CN(C)C(=O)C2N1CCN(C2)S(=O)(=O)c1sc(nc1C)C
• InChI: InChI=1S/C13H18N4O4S2/c1-8-13(22-9(2)14-8)23(20,21)16-4-5-17-10(6-16)12(19)15(3)7-11(17)18/h10H,4-7H2,1-3H3
• InChIKey: SMQRNFOQAOCKPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.016434
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7884597
• LogD (pH = 7.4): -1.7884556
• Log P: -1.7884556
• 摩尔折射率: 82.6175 cm^3
• 极化性: 32.865387 Å^3
• 极化表面积: 90.89 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: 5
• 质子供体: 0
• Log P: 0.65
• LOG S: -2.37
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 1