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

• ChemBase编号: 646342
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: [C@H]1([C@@H](c2c(nc([nH]2)CC)C)CN(C1)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CCc1nc(c([nH]1)[C@H]1CN(C[C@@H]1C(=O)N(CCc1ccccc1)C)C)C
• InChI: InChI=1S/C21H30N4O/c1-5-19-22-15(2)20(23-19)17-13-24(3)14-18(17)21(26)25(4)12-11-16-9-7-6-8-10-16/h6-10,17-18H,5,11-14H2,1-4H3,(H,22,23)/t17-,18-/m0/s1
• InChIKey: YPTQEYHJDHQPCU-ROUUACIJSA-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,1-dimethyl-N-(2-phenylethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: (3R,4R)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-N,1-dimethyl-N-(2-phenylethyl)pyrrolidine-3-carboxamide
• 别名: (3R*,4R*)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N,1-dimethyl-N-(2-phenylethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.671793
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2768037
• LogD (pH = 7.4): 0.09411166
• Log P: 1.7690907
• 摩尔折射率: 105.7114 cm^3
• 极化性: 40.69114 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.11
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6