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

• ChemBase编号: 489501
• 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)CCC)CN(C(=O)c1c(cc(c(c1)F)F)F)CC2
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1cc(F)c(cc1F)F
• InChI: InChI=1S/C17H18F3N3O3/c1-2-3-13-17(26)23-5-4-22(8-14(23)15(24)21-13)16(25)9-6-11(19)12(20)7-10(9)18/h6-7,13-14H,2-5,8H2,1H3,(H,21,24)/t13-,14+/m0/s1
• InChIKey: ABFPPMCAQSKEQH-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-propyl-8-(2,4,5-trifluorobenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-propyl-8-(2,4,5-trifluorobenzoyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-propyl-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: 9.078302
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1171137
• LogD (pH = 7.4): 1.1092379
• Log P: 1.1172154
• 摩尔折射率: 85.5089 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -1.94
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1