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

• ChemBase编号: 845055
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)C(=O)Cc1c([nH]c2c1cccc2)C
• Canonical SMILES: O=C(N1CCN2C(C1)C(=O)N(CC2=O)C)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C19H22N4O3/c1-12-14(13-5-3-4-6-15(13)20-12)9-17(24)22-7-8-23-16(10-22)19(26)21(2)11-18(23)25/h3-6,16,20H,7-11H2,1-2H3
• InChIKey: ASNXDRRTVFZFGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.232244
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.34458104
• LogD (pH = 7.4): -0.344581
• Log P: -0.344581
• 摩尔折射率: 96.4251 cm^3
• 极化性: 37.876995 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: 2.62
• LOG S: -4.02
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 2