2-methyl-8-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 512200
• 分子式: C12H19N5O3S
• 平均质量: 313.37596
• 单一同位素质量: 313.12086049
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1CC2C(=O)N(CCN2CC1)C
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1CCN2C(C1)C(=O)N(CC2)C
• InChI: InChI=1S/C12H19N5O3S/c1-14-8-11(13-9-14)21(19,20)17-6-5-16-4-3-15(2)12(18)10(16)7-17/h8-10H,3-7H2,1-2H3
• InChIKey: VRXCEPASZVWCDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 2-methyl-8-(1-methylimidazol-4-ylsulfonyl)-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 2-methyl-8-[(1-methyl-1H-imidazol-4-yl)sulfonyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 19.32632
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2812178
• LogD (pH = 7.4): -1.2679358
• Log P: -1.267764
• 摩尔折射率: 77.7009 cm^3
• 极化性: 30.32189 Å^3
• 极化表面积: 78.75 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: -0.01
• LOG S: -2.79
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 1