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

• ChemBase编号: 484883
• 分子式: C19H22F3N3O4
• 平均质量: 413.3908896
• 单一同位素质量: 413.15624086
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](CC)C)CN(C(=O)c1ccc(OC(F)(F)F)cc1)CC2
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1ccc(cc1)OC(F)(F)F)C
• InChI: InChI=1S/C19H22F3N3O4/c1-3-11(2)15-18(28)25-9-8-24(10-14(25)16(26)23-15)17(27)12-4-6-13(7-5-12)29-19(20,21)22/h4-7,11,14-15H,3,8-10H2,1-2H3,(H,23,26)/t11-,14+,15-/m0/s1
• InChIKey: WARGXHFAWZVGSX-GLQYFDAESA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(2S)-butan-2-yl]-8-[4-(trifluoromethoxy)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-[(2S)-butan-2-yl]-8-[4-(trifluoromethoxy)benzoyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-[(1S)-1-methylpropyl]-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: 10.819439
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.485192
• LogD (pH = 7.4): 2.4850476
• Log P: 2.485194
• 摩尔折射率: 92.4016 cm^3
• 极化性: 36.374924 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 3.24
• LOG S: -2.57
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3