2-methyl-8-{2-[methyl(phenyl)amino]acetyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 545993
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: C12C(=O)N(CCN1CCN(C2)C(=O)CN(c1ccccc1)C)C
• Canonical SMILES: O=C(N1CCN2C(C1)C(=O)N(CC2)C)CN(c1ccccc1)C
• InChI: InChI=1S/C17H24N4O2/c1-18-8-9-20-10-11-21(12-15(20)17(18)23)16(22)13-19(2)14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3
• InChIKey: AYOSIHGZJWCBSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-{2-[methyl(phenyl)amino]acetyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 2-methyl-8-{2-[methyl(phenyl)amino]acetyl}-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 2-methyl-8-{[methyl(phenyl)amino]acetyl}hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 18.529545
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.086727604
• LogD (pH = 7.4): 0.20390768
• Log P: 0.20562625
• 摩尔折射率: 89.7134 cm^3
• 极化性: 34.21705 Å^3
• 极化表面积: 47.1 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: 3
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.59
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 3