8-(3,5-dichloro-4-methylbenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 450828
• 分子式: C15H15Cl2N3O3
• 平均质量: 356.2039
• 单一同位素质量: 355.04904672
• SMILES: C12N(C(=O)CNC1=O)CCN(C(=O)c1cc(c(c(c1)Cl)C)Cl)C2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)c1cc(Cl)c(c(c1)Cl)C
• InChI: InChI=1S/C15H15Cl2N3O3/c1-8-10(16)4-9(5-11(8)17)15(23)19-2-3-20-12(7-19)14(22)18-6-13(20)21/h4-5,12H,2-3,6-7H2,1H3,(H,18,22)
• InChIKey: YEWSQLFKRCGNMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3,5-dichloro-4-methylbenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-(3,5-dichloro-4-methylbenzoyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-(3,5-dichloro-4-methylbenzoyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 9.647536
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8747375
• LogD (pH = 7.4): 0.8725958
• Log P: 0.874765
• 摩尔折射率: 85.8916 cm^3
• 极化性: 32.7058 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.71
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1