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

• ChemBase编号: 471885
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC)CN(C(=O)c1ccccc1)CC2
• Canonical SMILES: CC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C16H19N3O3/c1-2-12-16(22)19-9-8-18(10-13(19)14(20)17-12)15(21)11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3,(H,17,20)/t12-,13+/m0/s1
• InChIKey: JRSGOKPXRZVNIY-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.047254
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.24453968
• LogD (pH = 7.4): 0.24445419
• Log P: 0.24454087
• 摩尔折射率: 80.2587 cm^3
• 极化性: 30.734589 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.99
• LOG S: -0.93
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1