2-(2-ethyl-1H-imidazol-1-yl)-N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 752838
• 分子式: C15H26N4O3S
• 平均质量: 342.45694
• 单一同位素质量: 342.17256171
• SMILES: S(=O)(=O)(N1C[C@H](NC(=O)Cn2c(ncc2)CC)[C@H](C1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)Cn1ccnc1CC)S(=O)(=O)C
• InChI: InChI=1S/C15H26N4O3S/c1-4-6-12-9-19(23(3,21)22)10-13(12)17-15(20)11-18-8-7-16-14(18)5-2/h7-8,12-13H,4-6,9-11H2,1-3H3,(H,17,20)/t12-,13-/m0/s1
• InChIKey: SUPIJCMVIDAWKN-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]acetamide
• 别名: 2-(2-ethyl-1H-imidazol-1-yl)-N-[(3R*,4S*)-1-(methylsulfonyl)-4-propyl-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.95913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1284474
• LogD (pH = 7.4): -0.32126766
• Log P: -0.14599037
• 摩尔折射率: 87.8569 cm^3
• 极化性: 35.01163 Å^3
• 极化表面积: 84.3 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: 1
• Log P: 0.54
• LOG S: -2.16
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6