N-[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]-6-(2,5-dimethylfuran-3-yl)-7-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 729236
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c12n(cc(c3c(oc(c3)C)C)n(c2=O)C)cc(n1)C(=O)N[C@H]1[C@H]2C[C@@H](C1)CC2
• Canonical SMILES: Cc1oc(c(c1)c1cn2cc(nc2c(=O)n1C)C(=O)N[C@@H]1C[C@@H]2C[C@H]1CC2)C
• InChI: InChI=1S/C21H24N4O3/c1-11-6-15(12(2)28-11)18-10-25-9-17(22-19(25)21(27)24(18)3)20(26)23-16-8-13-4-5-14(16)7-13/h6,9-10,13-14,16H,4-5,7-8H2,1-3H3,(H,23,26)/t13-,14+,16+/m0/s1
• InChIKey: BWPHIGFFQZQVFZ-SQWLQELKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]-6-(2,5-dimethylfuran-3-yl)-7-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]-6-(2,5-dimethylfuran-3-yl)-7-methyl-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-[(1R*,2R*,4S*)-bicyclo[2.2.1]hept-2-yl]-6-(2,5-dimethyl-3-furyl)-7-methyl-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.045342
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7811363
• LogD (pH = 7.4): 1.7811363
• Log P: 1.7811363
• 摩尔折射率: 105.3973 cm^3
• 极化性: 38.992294 Å^3
• 极化表面积: 80.37 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: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.2
• 极化表面积: 81.54 Å^2
• 可自由旋转的化学键: 3