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

• ChemBase编号: 377504
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: C12N(C(=O)CNC1=O)CCN(C2)C(=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H20N4O3/c23-16(6-5-12-9-19-14-4-2-1-3-13(12)14)21-7-8-22-15(11-21)18(25)20-10-17(22)24/h1-4,9,15,19H,5-8,10-11H2,(H,20,25)
• InChIKey: JFAMLHHZYYAPNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.374902
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.32325032
• LogD (pH = 7.4): -0.3232905
• Log P: -0.32324973
• 摩尔折射率: 90.9797 cm^3
• 极化性: 36.11731 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.44
• LOG S: -2.06
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 3