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

• ChemBase编号: 864546
• 分子式: C21H18F3N3O3
• 平均质量: 417.3811296
• 单一同位素质量: 417.13002611
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)Cc1ccccc1)CN(C(=O)c1c(cc(c(c1)F)F)F)CC2
• Canonical SMILES: O=C1N[C@H](Cc2ccccc2)C(=O)N2[C@@H]1CN(CC2)C(=O)c1cc(F)c(cc1F)F
• InChI: InChI=1S/C21H18F3N3O3/c22-14-10-16(24)15(23)9-13(14)20(29)26-6-7-27-18(11-26)19(28)25-17(21(27)30)8-12-4-2-1-3-5-12/h1-5,9-10,17-18H,6-8,11H2,(H,25,28)/t17-,18-/m1/s1
• InChIKey: PSMXZDCLXCJYMQ-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.167211
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8063679
• LogD (pH = 7.4): 1.7999362
• Log P: 1.8064506
• 摩尔折射率: 101.0029 cm^3
• 极化性: 37.685303 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: 2.35
• LOG S: -2.76
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3