2-methyl-8-[6-(propan-2-yl)-1H-indole-2-carbonyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 530995
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C(=O)c1[nH]c3c(c1)ccc(c3)C(C)C)C2
• Canonical SMILES: O=C1CN(C)C(=O)C2N1CCN(C2)C(=O)c1cc2c([nH]1)cc(cc2)C(C)C
• InChI: InChI=1S/C20H24N4O3/c1-12(2)13-4-5-14-9-16(21-15(14)8-13)19(26)23-6-7-24-17(10-23)20(27)22(3)11-18(24)25/h4-5,8-9,12,17,21H,6-7,10-11H2,1-3H3
• InChIKey: ARBLNBLOLLKVAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[6-(propan-2-yl)-1H-indole-2-carbonyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-(6-isopropyl-1H-indole-2-carbonyl)-2-methyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[(6-isopropyl-1H-indol-2-yl)carbonyl]-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 12.481558
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6407025
• LogD (pH = 7.4): 0.6406994
• Log P: 0.64070255
• 摩尔折射率: 101.2923 cm^3
• 极化性: 39.51087 Å^3
• 极化表面积: 76.72 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: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.9
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 2