8-{[4-(2-methylpropyl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 843148
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: N12C(C(=O)NCC1=O)CN(CC2)Cc1ccc(CC(C)C)cc1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCN2C(C1)C(=O)NCC2=O)C
• InChI: InChI=1S/C18H25N3O2/c1-13(2)9-14-3-5-15(6-4-14)11-20-7-8-21-16(12-20)18(23)19-10-17(21)22/h3-6,13,16H,7-12H2,1-2H3,(H,19,23)
• InChIKey: GYDSJGFZLSJKMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[4-(2-methylpropyl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-{[4-(2-methylpropyl)phenyl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-(4-isobutylbenzyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.440253
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.13792242
• LogD (pH = 7.4): 1.3032038
• Log P: 1.4862363
• 摩尔折射率: 89.7035 cm^3
• 极化性: 34.831303 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.07
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4