4-[(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidine-3-carbonyl]-1-methylpiperazin-2-one

• ChemBase编号: 734493
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: [C@H]1([C@@H](c2c(nc([nH]2)CC)C)CN(C1)C)C(=O)N1CC(=O)N(CC1)C
• Canonical SMILES: CCc1nc(c([nH]1)[C@H]1CN(C[C@@H]1C(=O)N1CCN(C(=O)C1)C)C)C
• InChI: InChI=1S/C17H27N5O2/c1-5-14-18-11(2)16(19-14)12-8-20(3)9-13(12)17(24)22-7-6-21(4)15(23)10-22/h12-13H,5-10H2,1-4H3,(H,18,19)/t12-,13-/m0/s1
• InChIKey: JAAQRNAMGWNFCL-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidine-3-carbonyl]-1-methylpiperazin-2-one
• IUPAC传统名: 4-[(3R,4R)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-1-methylpyrrolidine-3-carbonyl]-1-methylpiperazin-2-one
• 别名: 4-{[(3R*,4R*)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidin-3-yl]carbonyl}-1-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.671786
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.34169
• LogD (pH = 7.4): -2.9570396
• Log P: -1.2971758
• 摩尔折射率: 92.075 cm^3
• 极化性: 35.27938 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.23
• LOG S: -1.89
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3