2-methyl-8-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 828994
• 分子式: C14H21N5O4S
• 平均质量: 355.41264
• 单一同位素质量: 355.13142518
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)N1CC2N(C(=O)CN(C2=O)C)CC1
• Canonical SMILES: CN1CC(=O)N2C(C1=O)CN(CC2)S(=O)(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C14H21N5O4S/c1-9-13(10(2)17(4)15-9)24(22,23)18-5-6-19-11(7-18)14(21)16(3)8-12(19)20/h11H,5-8H2,1-4H3
• InChIKey: OSBDQWUVGNKRNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 2-methyl-8-(trimethylpyrazol-4-ylsulfonyl)-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: 2-methyl-8-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 17.017355
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1090207
• LogD (pH = 7.4): -2.1088893
• Log P: -2.1088877
• 摩尔折射率: 97.8616 cm^3
• 极化性: 33.587563 Å^3
• 极化表面积: 95.82 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: 5
• 质子供体: 0
• Log P: 0.23
• LOG S: -3.3
• 极化表面积: 95.82 Å^2
• 可自由旋转的化学键: 1