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

• ChemBase编号: 547193
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccccc1)CN(Cc1c(ccc(c1)C)F)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@@H]1CN(CC2)Cc1cc(C)ccc1F
• InChI: InChI=1S/C22H24FN3O2/c1-15-7-8-18(23)17(11-15)13-25-9-10-26-20(14-25)21(27)24-19(22(26)28)12-16-5-3-2-4-6-16/h2-8,11,19-20H,9-10,12-14H2,1H3,(H,24,27)/t19-,20+/m0/s1
• InChIKey: USITZVRPVUUVEB-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.697374
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8133367
• LogD (pH = 7.4): 2.6443508
• Log P: 2.6778724
• 摩尔折射率: 105.2822 cm^3
• 极化性: 40.402782 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 3.63
• LOG S: -1.81
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4