(3R,9aR)-3-benzyl-8-(4-ethylbenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 854361
• 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)Cc1ccccc1)CN(C(=O)c1ccc(cc1)CC)CC2
• Canonical SMILES: CCc1ccc(cc1)C(=O)N1CCN2[C@H](C1)C(=O)N[C@@H](C2=O)Cc1ccccc1
• InChI: InChI=1S/C23H25N3O3/c1-2-16-8-10-18(11-9-16)22(28)25-12-13-26-20(15-25)21(27)24-19(23(26)29)14-17-6-4-3-5-7-17/h3-11,19-20H,2,12-15H2,1H3,(H,24,27)/t19-,20-/m1/s1
• InChIKey: PJGPYLVLFFTCPL-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,9aR)-3-benzyl-8-(4-ethylbenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3R,9aR)-3-benzyl-8-(4-ethylbenzoyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3R,9aR)-3-benzyl-8-(4-ethylbenzoyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.980498
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3363335
• LogD (pH = 7.4): 2.3362339
• Log P: 2.336335
• 摩尔折射率: 109.9959 cm^3
• 极化性: 42.0551 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: 2.9
• LOG S: -2.69
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3