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

• ChemBase编号: 515507
• 分子式: C17H20FN3O4
• 平均质量: 349.3568032
• 单一同位素质量: 349.14378436
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)C(C)C)CN(C(=O)Oc1ccc(F)cc1)CC2
• Canonical SMILES: O=C1N[C@@H](C(C)C)C(=O)N2[C@@H]1CN(CC2)C(=O)Oc1ccc(cc1)F
• InChI: InChI=1S/C17H20FN3O4/c1-10(2)14-16(23)21-8-7-20(9-13(21)15(22)19-14)17(24)25-12-5-3-11(18)4-6-12/h3-6,10,13-14H,7-9H2,1-2H3,(H,19,22)/t13-,14+/m1/s1
• InChIKey: AQEYXOBIIGMSBQ-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.1749556
• Log P: 1.1752908
• 摩尔折射率: 85.6774 cm^3
• 极化性: 33.233036 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.459734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1752865

Provided by Chembridge

• Log P: 2.24
• LOG S: -1.7
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1