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

• ChemBase编号: 651986
• 分子式: C17H18F3N3O3
• 平均质量: 369.3383296
• 单一同位素质量: 369.13002611
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)C(C)C)CN(C(=O)c1c(cc(c(c1)F)F)F)CC2
• Canonical SMILES: O=C1N[C@@H](C(C)C)C(=O)N2[C@@H]1CN(CC2)C(=O)c1cc(F)c(cc1F)F
• InChI: InChI=1S/C17H18F3N3O3/c1-8(2)14-17(26)23-4-3-22(7-13(23)15(24)21-14)16(25)9-5-11(19)12(20)6-10(9)18/h5-6,8,13-14H,3-4,7H2,1-2H3,(H,21,24)/t13-,14+/m1/s1
• InChIKey: OXXIQXNMKZDQCZ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-(propan-2-yl)-8-(2,4,5-trifluorobenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-isopropyl-8-(2,4,5-trifluorobenzoyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-isopropyl-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: 9.042016
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0375091
• LogD (pH = 7.4): 1.0289556
• Log P: 1.0376195
• 摩尔折射率: 85.3795 cm^3
• 极化性: 31.903528 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -1.75
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1