8-[2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 500139
• 分子式: C17H23N5O4
• 平均质量: 361.39562
• 单一同位素质量: 361.17500424
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C(=O)Cn1nc(c(c1C)C(=O)C)C)C2
• Canonical SMILES: O=C(N1CCN2C(C1)C(=O)N(CC2=O)C)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C17H23N5O4/c1-10-16(12(3)23)11(2)22(18-10)9-14(24)20-5-6-21-13(7-20)17(26)19(4)8-15(21)25/h13H,5-9H2,1-4H3
• InChIKey: YJLGSXMUJVKXEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.316287
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4867527
• LogD (pH = 7.4): -2.4862368
• Log P: -2.4862301
• 摩尔折射率: 104.0133 cm^3
• 极化性: 35.123684 Å^3
• 极化表面积: 95.82 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: 5
• 质子供体: 0
• Log P: 0.31
• LOG S: -3.41
• 极化表面积: 95.82 Å^2
• 可自由旋转的化学键: 3