(3S,9aR)-2-methyl-3-(2-methylpropyl)-8-[4-(trifluoromethoxy)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 537393
• 分子式: C20H24F3N3O4
• 平均质量: 427.4174696
• 单一同位素质量: 427.17189092
• SMILES: [C@H]12N(C(=O)[C@@H](N(C1=O)C)CC(C)C)CCN(C2)C(=O)c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: CC(C[C@@H]1N(C)C(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1ccc(cc1)OC(F)(F)F)C
• InChI: InChI=1S/C20H24F3N3O4/c1-12(2)10-15-19(29)26-9-8-25(11-16(26)18(28)24(15)3)17(27)13-4-6-14(7-5-13)30-20(21,22)23/h4-7,12,15-16H,8-11H2,1-3H3/t15-,16+/m0/s1
• InChIKey: ZXUNKSBGLSQHMA-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-2-methyl-3-(2-methylpropyl)-8-[4-(trifluoromethoxy)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-2-methyl-3-(2-methylpropyl)-8-[4-(trifluoromethoxy)benzoyl]-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-isobutyl-2-methyl-8-[4-(trifluoromethoxy)benzoyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 17.365412
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.630916
• LogD (pH = 7.4): 2.6309164
• Log P: 2.6309164
• 摩尔折射率: 97.3753 cm^3
• 极化性: 38.18402 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.84
• LOG S: -2.04
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3