4-fluorophenyl (7S,9aR)-7-(2-methylpropyl)-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate

• ChemBase编号: 522980
• 分子式: C18H22FN3O4
• 平均质量: 363.3833832
• 单一同位素质量: 363.15943442
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC(C)C)CN(C(=O)Oc1ccc(F)cc1)CC2
• Canonical SMILES: CC(C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)Oc1ccc(cc1)F)C
• InChI: InChI=1S/C18H22FN3O4/c1-11(2)9-14-17(24)22-8-7-21(10-15(22)16(23)20-14)18(25)26-13-5-3-12(19)4-6-13/h3-6,11,14-15H,7-10H2,1-2H3,(H,20,23)/t14-,15+/m0/s1
• InChIKey: XFTVFNUEECPZQJ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluorophenyl (7S,9aR)-7-(2-methylpropyl)-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate
• IUPAC传统名: 4-fluorophenyl (7S,9aR)-7-(2-methylpropyl)-6,9-dioxo-hexahydropyrazino[1,2-a]piperazine-2-carboxylate
• 别名: 4-fluorophenyl (7S,9aR)-7-isobutyl-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.557818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5419023
• LogD (pH = 7.4): 1.5416383
• Log P: 1.5419058
• 摩尔折射率: 90.3554 cm^3
• 极化性: 35.05645 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -2.33
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3