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

• ChemBase编号: 540765
• 分子式: C22H22FN3O5
• 平均质量: 427.4255832
• 单一同位素质量: 427.15434904
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(cc1)OC)CN(C(=O)Oc1ccc(F)cc1)CC2
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)Oc1ccc(cc1)F
• InChI: InChI=1S/C22H22FN3O5/c1-30-16-6-2-14(3-7-16)12-18-21(28)26-11-10-25(13-19(26)20(27)24-18)22(29)31-17-8-4-15(23)5-9-17/h2-9,18-19H,10-13H2,1H3,(H,24,27)/t18-,19+/m0/s1
• InChIKey: ASTZFBCXVJYAJG-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.374929
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7864455
• LogD (pH = 7.4): 1.7860433
• Log P: 1.7864506
• 摩尔折射率: 107.764 cm^3
• 极化性: 41.623917 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.65
• LOG S: -2.73
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4