benzyl (7S,9aR)-7-[(benzyloxy)methyl]-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate

• ChemBase编号: 670997
• 分子式: C23H25N3O5
• 平均质量: 423.4617
• 单一同位素质量: 423.17942092
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)COCc1ccccc1)CN(C(=O)OCc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)COCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C23H25N3O5/c27-21-20-13-25(23(29)31-15-18-9-5-2-6-10-18)11-12-26(20)22(28)19(24-21)16-30-14-17-7-3-1-4-8-17/h1-10,19-20H,11-16H2,(H,24,27)/t19-,20+/m0/s1
• InChIKey: VLJWMOGRBCQLGP-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.716928
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5322956
• LogD (pH = 7.4): 1.5321125
• Log P: 1.532298
• 摩尔折射率: 112.2079 cm^3
• 极化性: 43.75902 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.84
• LOG S: -3.46
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 7