(3S,9aR)-8-(2,5-dimethylbenzenesulfonyl)-3-ethyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 816486
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: S(=O)(=O)(N1C[C@H]2N(C(=O)[C@@H](NC2=O)CC)CC1)c1c(ccc(c1)C)C
• Canonical SMILES: CC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)S(=O)(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C17H23N3O4S/c1-4-13-17(22)20-8-7-19(10-14(20)16(21)18-13)25(23,24)15-9-11(2)5-6-12(15)3/h5-6,9,13-14H,4,7-8,10H2,1-3H3,(H,18,21)/t13-,14+/m0/s1
• InChIKey: HVJIXYHXVOZKPI-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-8-(2,5-dimethylbenzenesulfonyl)-3-ethyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-8-(2,5-dimethylbenzenesulfonyl)-3-ethyl-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-[(2,5-dimethylphenyl)sulfonyl]-3-ethyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

Provided by Chembridge

• LOG S: -0.8
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 5
• 质子供体: 1
• Log P: 2.5

JChem

• 摩尔折射率: 93.4206 cm^3
• 极化性: 36.73474 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 10.783669
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0267721
• LogD (pH = 7.4): 1.0266151
• Log P: 1.0267742