6-(2,5-dimethylfuran-3-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-7-methyl-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase编号: 707553
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(nc2n(cc(c3c(oc(c3)C)C)n(c2=O)C)c1)C(=O)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)C(=O)c1cn2c(n1)c(=O)n(c(c2)c1cc(oc1C)C)C
• InChI: InChI=1S/C18H20N4O4/c1-10-6-13(11(2)26-10)15-9-22-8-14(19-16(22)18(25)20(15)3)17(24)21-5-4-12(23)7-21/h6,8-9,12,23H,4-5,7H2,1-3H3/t12-/m0/s1
• InChIKey: UYJGDMHZERWJCE-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylfuran-3-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-7-methyl-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 6-(2,5-dimethylfuran-3-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-7-methylimidazo[1,2-a]pyrazin-8-one
• 别名: 6-(2,5-dimethyl-3-furyl)-2-{[(3S)-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): -0.28005564
• LogD (pH = 7.4): -0.28005564
• Log P: -0.28005564
• 摩尔折射率: 95.5217 cm^3
• 极化性: 34.87584 Å^3
• 极化表面积: 91.81 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: 5
• 质子供体: 1
• Log P: -0.86
• LOG S: -2.37
• 极化表面积: 92.98 Å^2
• 可自由旋转的化学键: 2