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

• ChemBase编号: 515973
• 分子式: C16H16F3N3O4
• 平均质量: 371.3111496
• 单一同位素质量: 371.10929067
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)C)CN(C(=O)c1ccc(OC(F)(F)F)cc1)CC2
• Canonical SMILES: O=C1N[C@H](C)C(=O)N2[C@@H]1CN(CC2)C(=O)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C16H16F3N3O4/c1-9-14(24)22-7-6-21(8-12(22)13(23)20-9)15(25)10-2-4-11(5-3-10)26-16(17,18)19/h2-5,9,12H,6-8H2,1H3,(H,20,23)/t9-,12-/m1/s1
• InChIKey: NFIOCKLLKDXQOK-BXKDBHETSA-N

名称和登记号

名称

• IUPAC标准名: (3R,9aR)-3-methyl-8-[4-(trifluoromethoxy)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3R,9aR)-3-methyl-8-[4-(trifluoromethoxy)benzoyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3R,9aR)-3-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: 10.6967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1531276
• LogD (pH = 7.4): 1.1529357
• Log P: 1.15313
• 摩尔折射率: 78.805 cm^3
• 极化性: 30.966593 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -1.51
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2