8-[2-(4-methylphenoxy)ethanesulfonyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 557032
• 分子式: C16H21N3O5S
• 平均质量: 367.42004
• 单一同位素质量: 367.12019179
• SMILES: S(=O)(=O)(N1CC2N(C(=O)CNC2=O)CC1)CCOc1ccc(cc1)C
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)S(=O)(=O)CCOc1ccc(cc1)C
• InChI: InChI=1S/C16H21N3O5S/c1-12-2-4-13(5-3-12)24-8-9-25(22,23)18-6-7-19-14(11-18)16(21)17-10-15(19)20/h2-5,14H,6-11H2,1H3,(H,17,21)
• InChIKey: ZFEFYZSCZSONDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(4-methylphenoxy)ethanesulfonyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-[2-(4-methylphenoxy)ethanesulfonyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-{[2-(4-methylphenoxy)ethyl]sulfonyl}tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.672121
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8962238
• LogD (pH = 7.4): -0.89642674
• Log P: -0.89622116
• 摩尔折射率: 89.8885 cm^3
• 极化性: 35.736023 Å^3
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.23
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 4