(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N-(6-methoxypyridin-3-yl)-1-methylpyrrolidine-3-carboxamide

• ChemBase编号: 829646
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1([C@@H]2[C@@H](C(=O)Nc3cnc(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(nc1)OC)C)C
• InChI: InChI=1S/C18H25N5O2/c1-5-15-20-11(2)17(22-15)13-9-23(3)10-14(13)18(24)21-12-6-7-16(25-4)19-8-12/h6-8,13-14H,5,9-10H2,1-4H3,(H,20,22)(H,21,24)/t13-,14-/m0/s1
• InChIKey: IGRAIRIUNLXJBP-KBPBESRZSA-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-(6-methoxypyridin-3-yl)-1-methylpyrrolidine-3-carboxamide
• IUPAC传统名: (3R,4R)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-N-(6-methoxypyridin-3-yl)-1-methylpyrrolidine-3-carboxamide
• 别名: (3R*,4R*)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N-(6-methoxypyridin-3-yl)-1-methylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.905476
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.125136
• LogD (pH = 7.4): -0.6809759
• Log P: 0.76896256
• 摩尔折射率: 97.6253 cm^3
• 极化性: 36.782898 Å^3
• 极化表面积: 83.14 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: 5
• 质子供体: 2
• Log P: 0.63
• LOG S: -2.24
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 5