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

• ChemBase编号: 596946
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: [C@H]1([C@@H](c2c(nc([nH]2)CC)C)CN(C1)C)C(=O)N(Cc1ncc[nH]1)C
• Canonical SMILES: CCc1nc(c([nH]1)[C@H]1CN(C[C@@H]1C(=O)N(Cc1ncc[nH]1)C)C)C
• InChI: InChI=1S/C17H26N6O/c1-5-14-20-11(2)16(21-14)12-8-22(3)9-13(12)17(24)23(4)10-15-18-6-7-19-15/h6-7,12-13H,5,8-10H2,1-4H3,(H,18,19)(H,20,21)/t12-,13-/m0/s1
• InChIKey: QMUMBRGMSPRGFB-STQMWFEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.603759
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.153988
• LogD (pH = 7.4): -2.264431
• Log P: -0.5648741
• 摩尔折射率: 93.2382 cm^3
• 极化性: 35.665092 Å^3
• 极化表面积: 80.91 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: 4
• 质子供体: 2
• Log P: -1.09
• LOG S: -1.99
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5