2-methyl-8-[(E)-2-phenylethenesulfonyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 595157
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(S(=O)(=O)/C=C/c1ccccc1)C2
• Canonical SMILES: O=C1CN(C)C(=O)C2N1CCN(C2)S(=O)(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C16H19N3O4S/c1-17-12-15(20)19-9-8-18(11-14(19)16(17)21)24(22,23)10-7-13-5-3-2-4-6-13/h2-7,10,14H,8-9,11-12H2,1H3/b10-7+
• InChIKey: NWHRTGMYFWOBCR-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[(E)-2-phenylethenesulfonyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 2-methyl-8-[(E)-2-phenylethenesulfonyl]-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: 2-methyl-8-{[(E)-2-phenylvinyl]sulfonyl}tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 17.01813
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6467185
• LogD (pH = 7.4): -0.6467185
• Log P: -0.6467185
• 摩尔折射率: 88.9935 cm^3
• 极化性: 34.90755 Å^3
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.25
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 2