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

• ChemBase编号: 418908
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: c1(nc(c(o1)C)CN1CC2C(=O)NCCN2CC1)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1oc(c(n1)CN1CCN2C(C1)C(=O)NCC2)C)F
• InChI: InChI=1S/C19H23FN4O3/c1-12-16(10-23-7-8-24-6-5-21-18(25)17(24)11-23)22-19(27-12)14-9-13(26-2)3-4-15(14)20/h3-4,9,17H,5-8,10-11H2,1-2H3,(H,21,25)
• InChIKey: PTEFLHQEWQSCFW-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]piperazin-1-one
• IUPAC传统名: 8-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• 别名: 8-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 13.403159
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.53678393
• LogD (pH = 7.4): 0.79639524
• Log P: 0.92963576
• 摩尔折射率: 108.3487 cm^3
• 极化性: 38.105827 Å^3
• 极化表面积: 70.84 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: 0.15
• LOG S: -3.37
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4