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

• ChemBase编号: 782093
• 分子式: C17H18F3N3O4
• 平均质量: 385.3377296
• 单一同位素质量: 385.12494073
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC)CN(C(=O)c1ccc(OC(F)(F)F)cc1)CC2
• Canonical SMILES: CC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C17H18F3N3O4/c1-2-12-16(26)23-8-7-22(9-13(23)14(24)21-12)15(25)10-3-5-11(6-4-10)27-17(18,19)20/h3-6,12-13H,2,7-9H2,1H3,(H,21,24)/t12-,13+/m0/s1
• InChIKey: HOFSVUZWPBKHEQ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-ethyl-8-[4-(trifluoromethoxy)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-ethyl-8-[4-(trifluoromethoxy)benzoyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-ethyl-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: 10.730031
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6756501
• LogD (pH = 7.4): 1.6754725
• Log P: 1.6756525
• 摩尔折射率: 83.329 cm^3
• 极化性: 32.765827 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -1.83
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2