(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N-[(2-methoxyphenyl)methyl]-1-methylpyrrolidine-3-carboxamide

• ChemBase编号: 330921
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1([C@@H]2[C@@H](C(=O)NCc3c(OC)cccc3)CN(C2)C)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)[C@H]1CN(C[C@@H]1C(=O)NCc1ccccc1OC)C)C
• InChI: InChI=1S/C20H28N4O2/c1-5-18-22-13(2)19(23-18)15-11-24(3)12-16(15)20(25)21-10-14-8-6-7-9-17(14)26-4/h6-9,15-16H,5,10-12H2,1-4H3,(H,21,25)(H,22,23)/t15-,16-/m0/s1
• InChIKey: SRNVMRVULSFAPW-HOTGVXAUSA-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-[(2-methoxyphenyl)methyl]-1-methylpyrrolidine-3-carboxamide
• IUPAC传统名: (3R,4R)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-N-[(2-methoxyphenyl)methyl]-1-methylpyrrolidine-3-carboxamide
• 别名: (3R*,4R*)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N-(2-methoxybenzyl)-1-methylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.608666
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.891687
• LogD (pH = 7.4): -0.50543666
• Log P: 1.0990821
• 摩尔折射率: 102.5229 cm^3
• 极化性: 39.51688 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.45
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6