8-[2-(2,4-dichlorophenoxy)acetyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 374599
• 分子式: C16H19Cl2N3O3
• 平均质量: 372.24636
• 单一同位素质量: 371.08034684
• SMILES: C12C(=O)N(CCN1CCN(C2)C(=O)COc1c(cc(cc1)Cl)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCC(=O)N1CCN2C(C1)C(=O)N(CC2)C
• InChI: InChI=1S/C16H19Cl2N3O3/c1-19-4-5-20-6-7-21(9-13(20)16(19)23)15(22)10-24-14-3-2-11(17)8-12(14)18/h2-3,8,13H,4-7,9-10H2,1H3
• InChIKey: OWUYXMJLGHVACC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2,4-dichlorophenoxy)acetyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-[2-(2,4-dichlorophenoxy)acetyl]-2-methyl-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 8-[(2,4-dichlorophenoxy)acetyl]-2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 16.553024
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.051701
• LogD (pH = 7.4): 1.1466452
• Log P: 1.1480005
• 摩尔折射率: 91.3576 cm^3
• 极化性: 35.772804 Å^3
• 极化表面积: 53.09 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: 1.97
• LOG S: -3.6
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3