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

• ChemBase编号: 748090
• 分子式: C18H24FN3O2
• 平均质量: 333.4004632
• 单一同位素质量: 333.18525524
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](CC)C)CN(Cc1c(F)cccc1)CC2
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1ccccc1F)C
• InChI: InChI=1S/C18H24FN3O2/c1-3-12(2)16-18(24)22-9-8-21(11-15(22)17(23)20-16)10-13-6-4-5-7-14(13)19/h4-7,12,15-16H,3,8-11H2,1-2H3,(H,20,23)/t12-,15+,16-/m0/s1
• InChIKey: IOMMXJWUNUUUNI-MAZHCROVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(2S)-butan-2-yl]-8-[(2-fluorophenyl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-[(2S)-butan-2-yl]-8-[(2-fluorophenyl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-(2-fluorobenzyl)-3-[(1S)-1-methylpropyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.684138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0610981
• LogD (pH = 7.4): 1.8133563
• Log P: 1.8401886
• 摩尔折射率: 89.2186 cm^3
• 极化性: 34.591854 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -0.53
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3