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

• ChemBase编号: 375042
• 分子式: C13H22N4O3S
• 平均质量: 314.40378
• 单一同位素质量: 314.14126158
• SMILES: S(=O)(=O)(N1C[C@H](NC(=O)Cn2cncc2)[C@H](C1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)Cn1cncc1)S(=O)(=O)C
• InChI: InChI=1S/C13H22N4O3S/c1-3-4-11-7-17(21(2,19)20)8-12(11)15-13(18)9-16-6-5-14-10-16/h5-6,10-12H,3-4,7-9H2,1-2H3,(H,15,18)/t11-,12-/m0/s1
• InChIKey: PKKUPBWSXBKMDK-RYUDHWBXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.817387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4934093
• LogD (pH = 7.4): -1.028975
• Log P: -0.96959096
• 摩尔折射率: 78.7893 cm^3
• 极化性: 31.426092 Å^3
• 极化表面积: 84.3 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: 1
• Log P: 0.22
• LOG S: -2.99
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5