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

• ChemBase编号: 365338
• 分子式: C16H18FN3O5
• 平均质量: 351.3296232
• 单一同位素质量: 351.12304891
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](O)C)CN(C(=O)Oc1ccc(F)cc1)CC2
• Canonical SMILES: O=C1N[C@@H]([C@H](O)C)C(=O)N2[C@@H]1CN(CC2)C(=O)Oc1ccc(cc1)F
• InChI: InChI=1S/C16H18FN3O5/c1-9(21)13-15(23)20-7-6-19(8-12(20)14(22)18-13)16(24)25-11-4-2-10(17)3-5-11/h2-5,9,12-13,21H,6-8H2,1H3,(H,18,22)/t9-,12-,13+/m1/s1
• InChIKey: OOFDFGYMLSRMEJ-WQAKAFBOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.025121
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.34255087
• LogD (pH = 7.4): -0.34345037
• Log P: -0.3425394
• 摩尔折射率: 82.6443 cm^3
• 极化性: 32.100487 Å^3
• 极化表面积: 99.18 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: 5
• 质子供体: 2
• Log P: 0.68
• LOG S: -1.44
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 3