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

• ChemBase编号: 638374
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1([C@@H]2[C@@H](C(=O)NC(c3ccccc3)(C)C)CN(C2)C)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)[C@H]1CN(C[C@@H]1C(=O)NC(c1ccccc1)(C)C)C)C
• InChI: InChI=1S/C21H30N4O/c1-6-18-22-14(2)19(23-18)16-12-25(5)13-17(16)20(26)24-21(3,4)15-10-8-7-9-11-15/h7-11,16-17H,6,12-13H2,1-5H3,(H,22,23)(H,24,26)/t16-,17-/m0/s1
• InChIKey: QQJRDROMSMDXGJ-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.54
• LOG S: -3.1
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 2
• LogD (pH = 5.5): -2.0097198
• LogD (pH = 7.4): 0.41638693
• Log P: 1.9539051
• 摩尔折射率: 105.1167 cm^3
• 极化性: 40.688194 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.209932
• 质子受体: 3