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

• ChemBase编号: 558987
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1([C@@H]2[C@@H](C(=O)Nc3ccc(cc3)OC)CN(C2)C)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)[C@H]1CN(C[C@@H]1C(=O)Nc1ccc(cc1)OC)C)C
• InChI: InChI=1S/C19H26N4O2/c1-5-17-20-12(2)18(22-17)15-10-23(3)11-16(15)19(24)21-13-6-8-14(25-4)9-7-13/h6-9,15-16H,5,10-11H2,1-4H3,(H,20,22)(H,21,24)/t15-,16-/m0/s1
• InChIKey: UHCOSVDQNSDROM-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-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide
• IUPAC传统名: (3R,4R)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-N-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide
• 别名: (3R*,4R*)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.274484
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5684023
• LogD (pH = 7.4): -0.15481803
• Log P: 1.3921775
• 摩尔折射率: 99.4687 cm^3
• 极化性: 37.66647 Å^3
• 极化表面积: 70.25 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: 0.77
• LOG S: -2.35
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5