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

• ChemBase编号: 466068
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCC)CN(C(=O)OCc1ccccc1)CC2
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)OCc1ccccc1
• InChI: InChI=1S/C18H23N3O4/c1-2-6-14-17(23)21-10-9-20(11-15(21)16(22)19-14)18(24)25-12-13-7-4-3-5-8-13/h3-5,7-8,14-15H,2,6,9-12H2,1H3,(H,19,22)/t14-,15+/m0/s1
• InChIKey: YMTUDGGCCWXATF-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.067873
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1786983
• LogD (pH = 7.4): 1.1786166
• Log P: 1.1786994
• 摩尔折射率: 90.4254 cm^3
• 极化性: 35.3313 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: 3.25
• LOG S: -2.33
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3