2-methyl-8-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 688499
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)Cc1c(n2nccc2)ccc(c1)C
• Canonical SMILES: Cc1ccc(c(c1)CN1CCN2C(C1)C(=O)N(CC2=O)C)n1cccn1
• InChI: InChI=1S/C19H23N5O2/c1-14-4-5-16(24-7-3-6-20-24)15(10-14)11-22-8-9-23-17(12-22)19(26)21(2)13-18(23)25/h3-7,10,17H,8-9,11-13H2,1-2H3
• InChIKey: IBMWEVCWAWHLMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 2-methyl-8-{[5-methyl-2-(pyrazol-1-yl)phenyl]methyl}-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: 2-methyl-8-[5-methyl-2-(1H-pyrazol-1-yl)benzyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 17.661718
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1904225
• LogD (pH = 7.4): 0.36037707
• Log P: 0.61957455
• 摩尔折射率: 99.2113 cm^3
• 极化性: 38.22634 Å^3
• 极化表面积: 61.68 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: 0
• Log P: 2.35
• LOG S: -3.79
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3