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

• ChemBase编号: 546564
• 分子式: C13H23N5O4S
• 平均质量: 345.41782
• 单一同位素质量: 345.14707524
• SMILES: S(=O)(=O)(N1CC2N(C(=O)CN(C2=O)C)CC1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)N1CCN2C(C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C13H23N5O4S/c1-14-3-5-16(6-4-14)23(21,22)17-7-8-18-11(9-17)13(20)15(2)10-12(18)19/h11H,3-10H2,1-2H3
• InChIKey: LEXHCFVWDKESAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.98588
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.3252115
• LogD (pH = 7.4): -3.2154398
• Log P: -3.143788
• 摩尔折射率: 83.6862 cm^3
• 极化性: 33.415443 Å^3
• 极化表面积: 84.48 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.36
• LOG S: -2.03
• 极化表面积: 84.48 Å^2
• 可自由旋转的化学键: 0