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

• ChemBase编号: 503120
• 分子式: C15H16ClN3O5
• 平均质量: 353.75764
• 单一同位素质量: 353.07784831
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)CO)CN(C(=O)Oc1ccc(Cl)cc1)CC2
• Canonical SMILES: OC[C@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C15H16ClN3O5/c16-9-1-3-10(4-2-9)24-15(23)18-5-6-19-12(7-18)13(21)17-11(8-20)14(19)22/h1-4,11-12,20H,5-8H2,(H,17,21)/t11-,12-/m1/s1
• InChIKey: AVWFHBKIYRLIQQ-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.053648
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.29778242
• LogD (pH = 7.4): -0.2986248
• Log P: -0.29777166
• 摩尔折射率: 82.8139 cm^3
• 极化性: 32.43888 Å^3
• 极化表面积: 99.18 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: 5
• 质子供体: 2
• Log P: 0.94
• LOG S: -1.49
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 3