(3S,9aR)-3-ethyl-8-[(4-methoxyphenyl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 745118
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC)CN(CC2)Cc1ccc(cc1)OC
• Canonical SMILES: CC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C17H23N3O3/c1-3-14-17(22)20-9-8-19(11-15(20)16(21)18-14)10-12-4-6-13(23-2)7-5-12/h4-7,14-15H,3,8-11H2,1-2H3,(H,18,21)/t14-,15+/m0/s1
• InChIKey: HHCYJEWBGVBMBN-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-ethyl-8-[(4-methoxyphenyl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-ethyl-8-[(4-methoxyphenyl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-ethyl-8-(4-methoxybenzyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.105209
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49873498
• LogD (pH = 7.4): 0.6503769
• Log P: 0.73027396
• 摩尔折射率: 86.3928 cm^3
• 极化性: 33.75673 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: 0.6
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2