(3R,9aR)-3-benzyl-8-(3,5-dichlorobenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 853067
• 分子式: C21H19Cl2N3O3
• 平均质量: 432.29986
• 单一同位素质量: 431.08034684
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)Cc1ccccc1)CN(C(=O)c1cc(cc(c1)Cl)Cl)CC2
• Canonical SMILES: O=C1N[C@H](Cc2ccccc2)C(=O)N2[C@@H]1CN(CC2)C(=O)c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C21H19Cl2N3O3/c22-15-9-14(10-16(23)11-15)20(28)25-6-7-26-18(12-25)19(27)24-17(21(26)29)8-13-4-2-1-3-5-13/h1-5,9-11,17-18H,6-8,12H2,(H,24,27)/t17-,18-/m1/s1
• InChIKey: DCXBWENSXJQFTF-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,9aR)-3-benzyl-8-(3,5-dichlorobenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3R,9aR)-3-benzyl-8-(3,5-dichlorobenzoyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3R,9aR)-3-benzyl-8-(3,5-dichlorobenzoyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 9.737985
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.586412
• LogD (pH = 7.4): 2.5846717
• Log P: 2.5864341
• 摩尔折射率: 109.9633 cm^3
• 极化性: 42.269894 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 3.4
• LOG S: -3.27
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3