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

• ChemBase编号: 328452
• 分子式: C22H24FN3O3
• 平均质量: 397.4426632
• 单一同位素质量: 397.18016986
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(cc1)O)CN(Cc1c(ccc(c1)C)F)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2ccc(cc2)O)C(=O)N2[C@@H]1CN(CC2)Cc1cc(C)ccc1F
• InChI: InChI=1S/C22H24FN3O3/c1-14-2-7-18(23)16(10-14)12-25-8-9-26-20(13-25)21(28)24-19(22(26)29)11-15-3-5-17(27)6-4-15/h2-7,10,19-20,27H,8-9,11-13H2,1H3,(H,24,28)/t19-,20+/m0/s1
• InChIKey: BLSYEDALULFDNS-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.464634
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5097371
• LogD (pH = 7.4): 2.3373106
• Log P: 2.3743072
• 摩尔折射率: 107.2631 cm^3
• 极化性: 41.02863 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: 2.97
• LOG S: -1.68
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4