8-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 783332
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: C12N(C(=O)CNC1=O)CCN(C(=O)C(Oc1cc3c(cc1)CCC3)(C)C)C2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)C(Oc1ccc2c(c1)CCC2)(C)C
• InChI: InChI=1S/C20H25N3O4/c1-20(2,27-15-7-6-13-4-3-5-14(13)10-15)19(26)22-8-9-23-16(12-22)18(25)21-11-17(23)24/h6-7,10,16H,3-5,8-9,11-12H2,1-2H3,(H,21,25)
• InChIKey: KWFLGDLJFJKEGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.165835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8251982
• LogD (pH = 7.4): 0.8251331
• Log P: 0.825199
• 摩尔折射率: 98.6208 cm^3
• 极化性: 38.11789 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.76
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3