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

• ChemBase编号: 727035
• 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)Cc1ccc(cc1)OC)CN(C(=O)OCc1ccccc1)CC2
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)OCc1ccccc1
• InChI: InChI=1S/C23H25N3O5/c1-30-18-9-7-16(8-10-18)13-19-22(28)26-12-11-25(14-20(26)21(27)24-19)23(29)31-15-17-5-3-2-4-6-17/h2-10,19-20H,11-15H2,1H3,(H,24,27)/t19-,20+/m0/s1
• InChIKey: ADOBJLWWKVJLHD-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.879633
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7102618
• LogD (pH = 7.4): 1.7101359
• Log P: 1.7102634
• 摩尔折射率: 112.3826 cm^3
• 极化性: 43.746017 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: 3.53
• LOG S: -2.99
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5