6-(4-fluorophenyl)-2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-7-methyl-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase编号: 598401
• 分子式: C18H17FN4O3
• 平均质量: 356.3509832
• 单一同位素质量: 356.12846864
• SMILES: c1(nc2n(cc(n(c2=O)C)c2ccc(cc2)F)c1)C(=O)N1C[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CCN(C1)C(=O)c1nc2n(c1)cc(n(c2=O)C)c1ccc(cc1)F
• InChI: InChI=1S/C18H17FN4O3/c1-21-15(11-2-4-12(19)5-3-11)10-23-9-14(20-16(23)18(21)26)17(25)22-7-6-13(24)8-22/h2-5,9-10,13,24H,6-8H2,1H3/t13-/m1/s1
• InChIKey: PNMLNPAEMSHSOC-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-fluorophenyl)-2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-7-methyl-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 6-(4-fluorophenyl)-2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-7-methylimidazo[1,2-a]pyrazin-8-one
• 别名: 6-(4-fluorophenyl)-2-{[(3R)-3-hydroxypyrrolidin-1-yl]carbonyl}-7-methylimidazo[1,2-a]pyrazin-8(7H)-one

理论计算性质

JChem

• Acid pKa: 14.8268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32327813
• LogD (pH = 7.4): 0.32327813
• Log P: 0.32327813
• 摩尔折射率: 92.9253 cm^3
• 极化性: 34.148346 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.94
• LOG S: -2.31
• 极化表面积: 79.84 Å^2
• 可自由旋转的化学键: 2