N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]-2-(4-methyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 848425
• 分子式: C16H28N4O3S
• 平均质量: 356.48352
• 单一同位素质量: 356.18821178
• SMILES: S(=O)(=O)(CCN1C[C@H](NC(=O)Cn2ncc(c2)C)[C@H](C1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)Cn1ncc(c1)C)CCS(=O)(=O)C
• InChI: InChI=1S/C16H28N4O3S/c1-4-5-14-10-19(6-7-24(3,22)23)11-15(14)18-16(21)12-20-9-13(2)8-17-20/h8-9,14-15H,4-7,10-12H2,1-3H3,(H,18,21)/t14-,15-/m0/s1
• InChIKey: NXDVTUWINPUJMN-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]-2-(4-methyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]-2-(4-methylpyrazol-1-yl)acetamide
• 别名: 2-(4-methyl-1H-pyrazol-1-yl)-N-{(3R*,4S*)-1-[2-(methylsulfonyl)ethyl]-4-propyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.949765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4347813
• LogD (pH = 7.4): -0.26108065
• Log P: -0.17575617
• 摩尔折射率: 105.0776 cm^3
• 极化性: 37.216087 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.13
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 8