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

• ChemBase编号: 606300
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1([C@@H]2[C@@H](C(=O)NCCc3nccnc3)CN(C2)C)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)[C@H]1CN(C[C@@H]1C(=O)NCCc1cnccn1)C)C
• InChI: InChI=1S/C18H26N6O/c1-4-16-22-12(2)17(23-16)14-10-24(3)11-15(14)18(25)21-6-5-13-9-19-7-8-20-13/h7-9,14-15H,4-6,10-11H2,1-3H3,(H,21,25)(H,22,23)/t14-,15-/m0/s1
• InChIKey: FLDTYIUTHVHESA-GJZGRUSLSA-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-(pyrazin-2-yl)ethyl]pyrrolidine-3-carboxamide
• IUPAC传统名: (3R,4R)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-1-methyl-N-[2-(pyrazin-2-yl)ethyl]pyrrolidine-3-carboxamide
• 别名: (3R*,4R*)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methyl-N-(2-pyrazin-2-ylethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.581036
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.8573813
• LogD (pH = 7.4): -2.4751425
• Log P: -0.8601068
• 摩尔折射率: 95.9231 cm^3
• 极化性: 37.05583 Å^3
• 极化表面积: 86.8 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: 5
• 质子供体: 2
• Log P: -1.27
• LOG S: -1.92
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6