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

• ChemBase编号: 846304
• 分子式: C18H20F3N3O3
• 平均质量: 383.3649096
• 单一同位素质量: 383.14567618
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](CC)C)CN(C(=O)c1c(cc(c(c1)F)F)F)CC2
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1cc(F)c(cc1F)F)C
• InChI: InChI=1S/C18H20F3N3O3/c1-3-9(2)15-18(27)24-5-4-23(8-14(24)16(25)22-15)17(26)10-6-12(20)13(21)7-11(10)19/h6-7,9,14-15H,3-5,8H2,1-2H3,(H,22,25)/t9-,14+,15-/m0/s1
• InChIKey: CKQYVOWXXCYFNX-AMFBXLIHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(2S)-butan-2-yl]-8-(2,4,5-trifluorobenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-[(2S)-butan-2-yl]-8-(2,4,5-trifluorobenzoyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-[(1S)-1-methylpropyl]-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: 9.125973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4820971
• LogD (pH = 7.4): 1.4750315
• Log P: 1.4821882
• 摩尔折射率: 89.9805 cm^3
• 极化性: 33.709793 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: 2.38
• LOG S: -2.43
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2