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

• ChemBase编号: 655912
• 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)CN(C2=O)C)CC1)c1c(cc(cc1)C)OC
• Canonical SMILES: COc1cc(C)ccc1S(=O)(=O)N1CCN2C(C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C16H21N3O5S/c1-11-4-5-14(13(8-11)24-3)25(22,23)18-6-7-19-12(9-18)16(21)17(2)10-15(19)20/h4-5,8,12H,6-7,9-10H2,1-3H3
• InChIKey: GYHDBGDVELUHRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methoxy-4-methylbenzenesulfonyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-(2-methoxy-4-methylbenzenesulfonyl)-2-methyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[(2-methoxy-4-methylphenyl)sulfonyl]-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 17.01737
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5119291
• LogD (pH = 7.4): -0.5119291
• Log P: -0.5119291
• 摩尔折射率: 90.7214 cm^3
• 极化性: 35.70185 Å^3
• 极化表面积: 87.23 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: 5
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.93
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 2