8-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 785534
• 分子式: C19H21FN4O4
• 平均质量: 388.3928432
• 单一同位素质量: 388.15468339
• SMILES: c1(nc(c(o1)C)CN1CC2N(C(=O)CNC2=O)CC1)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1oc(c(n1)CN1CCN2C(C1)C(=O)NCC2=O)C)F
• InChI: InChI=1S/C19H21FN4O4/c1-11-15(22-19(28-11)13-7-12(27-2)3-4-14(13)20)9-23-5-6-24-16(10-23)18(26)21-8-17(24)25/h3-4,7,16H,5-6,8-10H2,1-2H3,(H,21,26)
• InChIKey: FFXSRRKBRIUWDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.618956
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5209265
• LogD (pH = 7.4): 0.01540549
• Log P: 0.029384088
• 摩尔折射率: 108.0298 cm^3
• 极化性: 37.85362 Å^3
• 极化表面积: 87.91 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: 1
• Log P: -0.59
• LOG S: -2.84
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4