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

• ChemBase编号: 505895
• 分子式: C23H24ClN3O5
• 平均质量: 457.90676
• 单一同位素质量: 457.14044856
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](OCc1ccccc1)C)CN(C(=O)Oc1ccc(Cl)cc1)CC2
• Canonical SMILES: O=C1N[C@@H]([C@H](OCc2ccccc2)C)C(=O)N2[C@@H]1CN(CC2)C(=O)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C23H24ClN3O5/c1-15(31-14-16-5-3-2-4-6-16)20-22(29)27-12-11-26(13-19(27)21(28)25-20)23(30)32-18-9-7-17(24)8-10-18/h2-10,15,19-20H,11-14H2,1H3,(H,25,28)/t15-,19-,20+/m1/s1
• InChIKey: SIYQDQDGXDEXSX-YSGRDPCXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.294349
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4863968
• LogD (pH = 7.4): 2.4859126
• Log P: 2.486403
• 摩尔折射率: 116.5965 cm^3
• 极化性: 45.646015 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.85
• LOG S: -3.68
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6