6-(2-fluoro-4-methoxyphenyl)-2-(3-hydroxyazetidine-1-carbonyl)-7-methyl-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase编号: 567324
• 分子式: C18H17FN4O4
• 平均质量: 372.3503832
• 单一同位素质量: 372.12338326
• SMILES: c1(nc2n(cc(n(c2=O)C)c2c(cc(cc2)OC)F)c1)C(=O)N1CC(C1)O
• Canonical SMILES: COc1ccc(c(c1)F)c1cn2cc(nc2c(=O)n1C)C(=O)N1CC(C1)O
• InChI: InChI=1S/C18H17FN4O4/c1-21-15(12-4-3-11(27-2)5-13(12)19)9-22-8-14(20-16(22)18(21)26)17(25)23-6-10(24)7-23/h3-5,8-10,24H,6-7H2,1-2H3
• InChIKey: ATHBICIWRVYNOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-fluoro-4-methoxyphenyl)-2-(3-hydroxyazetidine-1-carbonyl)-7-methyl-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 6-(2-fluoro-4-methoxyphenyl)-2-(3-hydroxyazetidine-1-carbonyl)-7-methylimidazo[1,2-a]pyrazin-8-one
• 别名: 6-(2-fluoro-4-methoxyphenyl)-2-[(3-hydroxyazetidin-1-yl)carbonyl]-7-methylimidazo[1,2-a]pyrazin-8(7H)-one

理论计算性质

JChem

• Acid pKa: 14.754456
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.10564712
• LogD (pH = 7.4): 0.10564711
• Log P: 0.10564713
• 摩尔折射率: 94.5231 cm^3
• 极化性: 34.880318 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.98
• LOG S: -2.39
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 3