(3R,4R)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N,1-dimethylpyrrolidine-3-carboxamide

• ChemBase编号: 760100
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: [C@H]1([C@@H](c2c(nc([nH]2)CC)C)CN(C1)C)C(=O)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: CCc1nc(c([nH]1)[C@H]1CN(C[C@@H]1C(=O)N(Cc1ccc2c(c1)non2)C)C)C
• InChI: InChI=1S/C20H26N6O2/c1-5-18-21-12(2)19(22-18)14-10-25(3)11-15(14)20(27)26(4)9-13-6-7-16-17(8-13)24-28-23-16/h6-8,14-15H,5,9-11H2,1-4H3,(H,21,22)/t14-,15-/m0/s1
• InChIKey: ZZFYJHIZZYVNAO-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N,1-dimethylpyrrolidine-3-carboxamide
• IUPAC传统名: (3R,4R)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-N,1-dimethylpyrrolidine-3-carboxamide
• 别名: (3R*,4R*)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N,1-dimethylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.671793
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.212923
• LogD (pH = 7.4): -0.84017986
• Log P: 0.83045214
• 摩尔折射率: 107.0332 cm^3
• 极化性: 41.485245 Å^3
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.51
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 5