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

• ChemBase编号: 712771
• 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(Cc1c(F)cccc1)CC2)[C@H](OCc1ccccc1)C
• Canonical SMILES: C[C@H]([C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1ccccc1F)OCc1ccccc1
• InChI: InChI=1S/C23H26FN3O3/c1-16(30-15-17-7-3-2-4-8-17)21-23(29)27-12-11-26(14-20(27)22(28)25-21)13-18-9-5-6-10-19(18)24/h2-10,16,20-21H,11-15H2,1H3,(H,25,28)/t16-,20-,21+/m1/s1
• InChIKey: GJFJVDBTKSZBCX-HBGVWJBISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.364674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.466297
• LogD (pH = 7.4): 2.2183335
• Log P: 2.2453895
• 摩尔折射率: 110.9483 cm^3
• 极化性: 43.02309 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: -1.5
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6