(3S,9aR)-3-[(4-hydroxyphenyl)methyl]-8-[(2-methylphenyl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 753671
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(cc1)O)CN(Cc1c(C)cccc1)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2ccc(cc2)O)C(=O)N2[C@@H]1CN(CC2)Cc1ccccc1C
• InChI: InChI=1S/C22H25N3O3/c1-15-4-2-3-5-17(15)13-24-10-11-25-20(14-24)21(27)23-19(22(25)28)12-16-6-8-18(26)9-7-16/h2-9,19-20,26H,10-14H2,1H3,(H,23,27)/t19-,20+/m0/s1
• InChIKey: NDYQWJJXXZEUFL-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(4-hydroxyphenyl)methyl]-8-[(2-methylphenyl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-[(4-hydroxyphenyl)methyl]-8-[(2-methylphenyl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-(4-hydroxybenzyl)-8-(2-methylbenzyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 9.498259
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.41088182
• LogD (pH = 7.4): 1.963967
• Log P: 2.2316053
• 摩尔折射率: 107.0467 cm^3
• 极化性: 41.347713 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 2.77
• LOG S: -1.03
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4