8-{[2-(methylamino)pyridin-3-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 657149
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: N12C(C(=O)NCC1=O)CN(Cc1c(nccc1)NC)CC2
• Canonical SMILES: CNc1ncccc1CN1CCN2C(C1)C(=O)NCC2=O
• InChI: InChI=1S/C14H19N5O2/c1-15-13-10(3-2-4-16-13)8-18-5-6-19-11(9-18)14(21)17-7-12(19)20/h2-4,11H,5-9H2,1H3,(H,15,16)(H,17,21)
• InChIKey: GFUICESHWZFXMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(methylamino)pyridin-3-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-{[2-(methylamino)pyridin-3-yl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-{[2-(methylamino)pyridin-3-yl]methyl}tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.271631
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3766856
• LogD (pH = 7.4): -1.4005127
• Log P: -1.3537782
• 摩尔折射率: 79.2621 cm^3
• 极化性: 29.663065 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.03
• LOG S: -2.65
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 3