(3S,9aR)-8-[(2,5-dimethylphenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 641124
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(cc1)O)CN(Cc1c(ccc(c1)C)C)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2ccc(cc2)O)C(=O)N2[C@@H]1CN(CC2)Cc1cc(C)ccc1C
• InChI: InChI=1S/C23H27N3O3/c1-15-3-4-16(2)18(11-15)13-25-9-10-26-21(14-25)22(28)24-20(23(26)29)12-17-5-7-19(27)8-6-17/h3-8,11,20-21,27H,9-10,12-14H2,1-2H3,(H,24,28)/t20-,21+/m0/s1
• InChIKey: YBPQDIDIMKYJCU-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-8-[(2,5-dimethylphenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-8-[(2,5-dimethylphenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-(2,5-dimethylbenzyl)-3-(4-hydroxybenzyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 9.499815
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.85066
• LogD (pH = 7.4): 2.4409223
• Log P: 2.7450266
• 摩尔折射率: 112.0879 cm^3
• 极化性: 43.11118 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: 3.27
• LOG S: -1.55
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4