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

• ChemBase编号: 767310
• 分子式: C17H20ClN3O4
• 平均质量: 365.8114
• 单一同位素质量: 365.11423382
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCC)CN(C(=O)Oc1ccc(Cl)cc1)CC2
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C17H20ClN3O4/c1-2-3-13-16(23)21-9-8-20(10-14(21)15(22)19-13)17(24)25-12-6-4-11(18)5-7-12/h4-7,13-14H,2-3,8-10H2,1H3,(H,19,22)/t13-,14+/m0/s1
• InChIKey: SFWNXIUCIXYVPT-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.572447
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7162261
• LogD (pH = 7.4): 1.7159708
• Log P: 1.7162293
• 摩尔折射率: 90.3952 cm^3
• 极化性: 35.40258 Å^3
• 极化表面积: 78.95 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -2.22
• 极化表面积: 78.95 Å^2