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

• ChemBase编号: 589070
• 分子式: C16H18ClN3O4
• 平均质量: 351.78482
• 单一同位素质量: 351.09858375
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC)CN(C(=O)Oc1ccc(Cl)cc1)CC2
• Canonical SMILES: CC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C16H18ClN3O4/c1-2-12-15(22)20-8-7-19(9-13(20)14(21)18-12)16(23)24-11-5-3-10(17)4-6-11/h3-6,12-13H,2,7-9H2,1H3,(H,18,21)/t12-,13+/m0/s1
• InChIKey: SLBQHMURMVACLY-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.507988
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2716569
• LogD (pH = 7.4): 1.2713608
• Log P: 1.2716607
• 摩尔折射率: 85.7942 cm^3
• 极化性: 33.577335 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -1.8
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2