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

• ChemBase编号: 380148
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)C(=O)CN(Cc1cnccc1)C
• Canonical SMILES: CN(CC(=O)N1CCN2C(C1)C(=O)N(CC2=O)C)Cc1cccnc1
• InChI: InChI=1S/C17H23N5O3/c1-19(9-13-4-3-5-18-8-13)11-15(23)21-6-7-22-14(10-21)17(25)20(2)12-16(22)24/h3-5,8,14H,6-7,9-12H2,1-2H3
• InChIKey: WKIOVCONRCDHPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.403439
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.33638
• LogD (pH = 7.4): -2.1639378
• Log P: -2.078945
• 摩尔折射率: 91.3517 cm^3
• 极化性: 35.27064 Å^3
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 4
• 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: -1.72
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 4