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

• ChemBase编号: 699667
• 分子式: C22H22ClN3O4
• 平均质量: 427.88078
• 单一同位素质量: 427.12988388
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(Cl)cc1)CN(C(=O)OCc1ccccc1)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2ccc(cc2)Cl)C(=O)N2[C@@H]1CN(CC2)C(=O)OCc1ccccc1
• InChI: InChI=1S/C22H22ClN3O4/c23-17-8-6-15(7-9-17)12-18-21(28)26-11-10-25(13-19(26)20(27)24-18)22(29)30-14-16-4-2-1-3-5-16/h1-9,18-19H,10-14H2,(H,24,27)/t18-,19+/m0/s1
• InChIKey: IGOZCDACXRRVSK-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.341294
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.471974
• LogD (pH = 7.4): 2.4715393
• Log P: 2.4719794
• 摩尔折射率: 110.7242 cm^3
• 极化性: 43.110027 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 4.32
• LOG S: -3.88
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5