2-methyl-8-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 573198
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)C(=O)CN1Cc2c(CC1)cccc2
• Canonical SMILES: CN1CC(=O)N2C(C1=O)CN(CC2)C(=O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H24N4O3/c1-20-12-18(25)23-9-8-22(11-16(23)19(20)26)17(24)13-21-7-6-14-4-2-3-5-15(14)10-21/h2-5,16H,6-13H2,1H3
• InChIKey: RKSJOWXFYPGIMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-2-methyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-(3,4-dihydroisoquinolin-2(1H)-ylacetyl)-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): -2.5413628
• LogD (pH = 7.4): -1.041133
• Log P: -0.821384
• 摩尔折射率: 96.8182 cm^3
• 极化性: 37.18076 Å^3
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.31
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 2