2-methyl-8-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 381738
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)C(=O)c1ccc(OCC(=C)C)cc1
• Canonical SMILES: CC(=C)COc1ccc(cc1)C(=O)N1CCN2C(C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C19H23N3O4/c1-13(2)12-26-15-6-4-14(5-7-15)18(24)21-8-9-22-16(10-21)19(25)20(3)11-17(22)23/h4-7,16H,1,8-12H2,2-3H3
• InChIKey: SYYHQXJSPQODPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.39333
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.19387001
• LogD (pH = 7.4): 0.19387013
• Log P: 0.19387013
• 摩尔折射率: 96.0454 cm^3
• 极化性: 36.694153 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.58
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4