8-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 529155
• 分子式: C19H21FN4O4
• 平均质量: 388.3928432
• 单一同位素质量: 388.15468339
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N1CC2C(=O)N(CCN2CC1)C
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N1CCN2C(C1)C(=O)N(CC2)C
• InChI: InChI=1S/C19H21FN4O4/c1-22-5-6-23-7-8-24(10-16(23)19(22)26)18(25)15-11-28-17(21-15)12-27-14-4-2-3-13(20)9-14/h2-4,9,11,16H,5-8,10,12H2,1H3
• InChIKey: DHRKZZBAUUJMNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-2-methyl-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 8-({2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 19.710844
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.34537742
• LogD (pH = 7.4): 0.38703611
• Log P: 0.38759395
• 摩尔折射率: 97.413 cm^3
• 极化性: 37.078712 Å^3
• 极化表面积: 79.12 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: 6
• 质子供体: 0
• Log P: -0.59
• LOG S: -2.84
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 4