(3S,9aR)-8-(4-phenylbenzoyl)-3-propyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 664662
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCC)CN(C(=O)c1ccc(cc1)c1ccccc1)CC2
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H25N3O3/c1-2-6-19-23(29)26-14-13-25(15-20(26)21(27)24-19)22(28)18-11-9-17(10-12-18)16-7-4-3-5-8-16/h3-5,7-12,19-20H,2,6,13-15H2,1H3,(H,24,27)/t19-,20+/m0/s1
• InChIKey: ROLOIAUNKKFHNT-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-8-(4-phenylbenzoyl)-3-propyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-8-(4-phenylbenzoyl)-3-propyl-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-(4-biphenylylcarbonyl)-3-propyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.2034855
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.336334
• LogD (pH = 7.4): 2.3362744
• Log P: 2.336335
• 摩尔折射率: 109.9959 cm^3
• 极化性: 43.477413 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.4
• LOG S: -2.87
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2