N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]-2-(5-methyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 668670
• 分子式: C16H28N4O3S
• 平均质量: 356.48352
• 单一同位素质量: 356.18821178
• SMILES: n1(CC(=O)N[C@@H]2[C@H](CN(C2)CCS(=O)(=O)C)CCC)nccc1C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)Cn1nccc1C)CCS(=O)(=O)C
• InChI: InChI=1S/C16H28N4O3S/c1-4-5-14-10-19(8-9-24(3,22)23)11-15(14)18-16(21)12-20-13(2)6-7-17-20/h6-7,14-15H,4-5,8-12H2,1-3H3,(H,18,21)/t14-,15-/m0/s1
• InChIKey: GLIANQSURYCUNG-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-(5-methyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]-2-(5-methylpyrazol-1-yl)acetamide
• 别名: 2-(5-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: 14.939995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7488614
• LogD (pH = 7.4): -0.57494354
• Log P: -0.48961625
• 摩尔折射率: 105.1861 cm^3
• 极化性: 37.214825 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