8-(2,3,5,6-tetramethylbenzenesulfonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 613553
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: S(=O)(=O)(N1CC2N(C(=O)CNC2=O)CC1)c1c(c(cc(c1C)C)C)C
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)S(=O)(=O)c1c(C)c(C)cc(c1C)C
• InChI: InChI=1S/C17H23N3O4S/c1-10-7-11(2)13(4)16(12(10)3)25(23,24)19-5-6-20-14(9-19)17(22)18-8-15(20)21/h7,14H,5-6,8-9H2,1-4H3,(H,18,22)
• InChIKey: BVBTVOBLTDUFAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3,5,6-tetramethylbenzenesulfonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-(2,3,5,6-tetramethylbenzenesulfonyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[(2,3,5,6-tetramethylphenyl)sulfonyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.058234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9623292
• LogD (pH = 7.4): 0.96224576
• Log P: 0.9623303
• 摩尔折射率: 94.4851 cm^3
• 极化性: 36.58809 Å^3
• 极化表面积: 86.79 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: 1
• Log P: 2.35
• LOG S: -3.87
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 1