8-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 859147
• 分子式: C16H19ClFN3O3
• 平均质量: 355.7917632
• 单一同位素质量: 355.10989738
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)Cc1c(c(ccc1F)OC)Cl
• Canonical SMILES: COc1ccc(c(c1Cl)CN1CCN2C(C1)C(=O)N(CC2=O)C)F
• InChI: InChI=1S/C16H19ClFN3O3/c1-19-9-14(22)21-6-5-20(8-12(21)16(19)23)7-10-11(18)3-4-13(24-2)15(10)17/h3-4,12H,5-9H2,1-2H3
• InChIKey: XWDURFZRFGCIRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-2-methyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-(2-chloro-6-fluoro-3-methoxybenzyl)-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 17.661663
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.39331073
• LogD (pH = 7.4): 0.6058984
• Log P: 0.60941
• 摩尔折射率: 87.2928 cm^3
• 极化性: 33.604534 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: 2.38
• LOG S: -3.83
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3