8-[2-hydroxy-5-(1H-pyrrol-1-yl)benzoyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 620060
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C(=O)c1cc(n3cccc3)ccc1O)C2
• Canonical SMILES: O=C1CN(C)C(=O)C2N1CCN(C2)C(=O)c1cc(ccc1O)n1cccc1
• InChI: InChI=1S/C19H20N4O4/c1-20-12-17(25)23-9-8-22(11-15(23)19(20)27)18(26)14-10-13(4-5-16(14)24)21-6-2-3-7-21/h2-7,10,15,24H,8-9,11-12H2,1H3
• InChIKey: AWQMVSNKJYSVMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-hydroxy-5-(1H-pyrrol-1-yl)benzoyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-[2-hydroxy-5-(pyrrol-1-yl)benzoyl]-2-methyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[2-hydroxy-5-(1H-pyrrol-1-yl)benzoyl]-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 9.255133
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6848077
• LogD (pH = 7.4): 0.6788996
• Log P: 0.6848836
• 摩尔折射率: 107.8708 cm^3
• 极化性: 37.479008 Å^3
• 极化表面积: 86.09 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: 1
• Log P: 1.67
• LOG S: -2.74
• 极化表面积: 86.09 Å^2
• 可自由旋转的化学键: 2