(3S,9aR)-3-[(1R)-1-(benzyloxy)ethyl]-8-[(3-fluorophenyl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 757547
• 分子式: C23H26FN3O3
• 平均质量: 411.4692432
• 单一同位素质量: 411.19581993
• SMILES: N12C(=O)[C@@H](NC(=O)[C@H]1CN(Cc1cc(F)ccc1)CC2)[C@H](OCc1ccccc1)C
• Canonical SMILES: Fc1cccc(c1)CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)[C@H](OCc1ccccc1)C
• InChI: InChI=1S/C23H26FN3O3/c1-16(30-15-17-6-3-2-4-7-17)21-23(29)27-11-10-26(14-20(27)22(28)25-21)13-18-8-5-9-19(24)12-18/h2-9,12,16,20-21H,10-11,13-15H2,1H3,(H,25,28)/t16-,20-,21+/m1/s1
• InChIKey: XVIUTRXXQQLFLX-HBGVWJBISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.3644705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3284707
• LogD (pH = 7.4): 2.2068837
• Log P: 2.2453895
• 摩尔折射率: 110.9483 cm^3
• 极化性: 43.02322 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.68
• LOG S: -1.66
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6