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

• ChemBase编号: 518676
• 分子式: C21H20ClN3O4
• 平均质量: 413.8542
• 单一同位素质量: 413.11423382
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)Cc1ccccc1)CN(C(=O)Oc1ccc(Cl)cc1)CC2
• Canonical SMILES: Clc1ccc(cc1)OC(=O)N1CCN2[C@H](C1)C(=O)N[C@@H](C2=O)Cc1ccccc1
• InChI: InChI=1S/C21H20ClN3O4/c22-15-6-8-16(9-7-15)29-21(28)24-10-11-25-18(13-24)19(26)23-17(20(25)27)12-14-4-2-1-3-5-14/h1-9,17-18H,10-13H2,(H,23,26)/t17-,18-/m1/s1
• InChIKey: KYMQGUMQXFNFBW-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.551025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4054613
• LogD (pH = 7.4): 2.405193
• Log P: 2.4054646
• 摩尔折射率: 105.8892 cm^3
• 极化性: 41.25837 Å^3
• 极化表面积: 78.95 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: 3.3
• LOG S: -3.18
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4