8-(2-{[(4-fluorophenyl)methyl](methyl)amino}acetyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 544495
• 分子式: C18H23FN4O3
• 平均质量: 362.3986232
• 单一同位素质量: 362.17541884
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)C(=O)CN(Cc1ccc(F)cc1)C
• Canonical SMILES: CN(CC(=O)N1CCN2C(C1)C(=O)N(CC2=O)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H23FN4O3/c1-20(9-13-3-5-14(19)6-4-13)11-16(24)22-7-8-23-15(10-22)18(26)21(2)12-17(23)25/h3-6,15H,7-12H2,1-2H3
• InChIKey: RNZSLKOUNRENBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-{[(4-fluorophenyl)methyl](methyl)amino}acetyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-(2-{[(4-fluorophenyl)methyl](methyl)amino}acetyl)-2-methyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-{[(4-fluorobenzyl)(methyl)amino]acetyl}-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 17.403439
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.284826
• LogD (pH = 7.4): -0.8817977
• Log P: -0.7185706
• 摩尔折射率: 93.725 cm^3
• 极化性: 35.863735 Å^3
• 极化表面积: 64.17 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: 1.63
• LOG S: -3.23
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 4