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

• ChemBase编号: 580089
• 分子式: C23H25N3O4
• 平均质量: 407.4623
• 单一同位素质量: 407.1845063
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(cc1)O)CN(C(=O)c1ccc(cc1)CC)CC2
• Canonical SMILES: CCc1ccc(cc1)C(=O)N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C23H25N3O4/c1-2-15-3-7-17(8-4-15)22(29)25-11-12-26-20(14-25)21(28)24-19(23(26)30)13-16-5-9-18(27)10-6-16/h3-10,19-20,27H,2,11-14H2,1H3,(H,24,28)/t19-,20+/m0/s1
• InChIKey: FENFBHIDCKVEIW-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.48266
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0327249
• LogD (pH = 7.4): 2.0292327
• Log P: 2.0327697
• 摩尔折射率: 111.9768 cm^3
• 极化性: 42.67563 Å^3
• 极化表面积: 89.95 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: 2.24
• LOG S: -2.68
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3