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

• ChemBase编号: 496791
• 分子式: C21H22ClN3O3
• 平均质量: 399.87068
• 单一同位素质量: 399.13496926
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(cc1)O)CN(Cc1c(Cl)cccc1)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2ccc(cc2)O)C(=O)N2[C@@H]1CN(CC2)Cc1ccccc1Cl
• InChI: InChI=1S/C21H22ClN3O3/c22-17-4-2-1-3-15(17)12-24-9-10-25-19(13-24)20(27)23-18(21(25)28)11-14-5-7-16(26)8-6-14/h1-8,18-19,26H,9-13H2,(H,23,27)/t18-,19+/m0/s1
• InChIKey: DYUSVKIJQCMCET-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.456837
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5510621
• LogD (pH = 7.4): 2.2924302
• Log P: 2.3222284
• 摩尔折射率: 106.8103 cm^3
• 极化性: 41.46928 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: 3.04
• LOG S: -1.19
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4