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

• ChemBase编号: 656537
• 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(CC2)CCc1ccccc1
• Canonical SMILES: O=C1N[C@@H](Cc2ccc(cc2)O)C(=O)N2[C@@H]1CN(CC2)CCc1ccccc1
• InChI: InChI=1S/C22H25N3O3/c26-18-8-6-17(7-9-18)14-19-22(28)25-13-12-24(15-20(25)21(27)23-19)11-10-16-4-2-1-3-5-16/h1-9,19-20,26H,10-15H2,(H,23,27)/t19-,20+/m0/s1
• InChIKey: YZKNMAXRWABZDF-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.498107
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.14552023
• LogD (pH = 7.4): 1.7195157
• Log P: 2.006845
• 摩尔折射率: 106.7605 cm^3
• 极化性: 41.350513 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.58
• LOG S: -1.15
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5