8-({2-[2-(dimethylamino)ethoxy]phenyl}methyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 586246
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N12C(C(=O)NCC1=O)CN(Cc1c(OCCN(C)C)cccc1)CC2
• Canonical SMILES: CN(CCOc1ccccc1CN1CCN2C(C1)C(=O)NCC2=O)C
• InChI: InChI=1S/C18H26N4O3/c1-20(2)9-10-25-16-6-4-3-5-14(16)12-21-7-8-22-15(13-21)18(24)19-11-17(22)23/h3-6,15H,7-13H2,1-2H3,(H,19,24)
• InChIKey: PLBQBUJZWMEGHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.230642
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.458851
• LogD (pH = 7.4): -1.7650061
• Log P: -0.3423682
• 摩尔折射率: 95.394 cm^3
• 极化性: 37.123226 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.64
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6