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

• ChemBase编号: 855273
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: S(=O)(=O)(CCN1C[C@H](NC(=O)Cc2cnccc2)[C@H](C1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)Cc1cccnc1)CCS(=O)(=O)C
• InChI: InChI=1S/C17H27N3O3S/c1-3-5-15-12-20(8-9-24(2,22)23)13-16(15)19-17(21)10-14-6-4-7-18-11-14/h4,6-7,11,15-16H,3,5,8-10,12-13H2,1-2H3,(H,19,21)/t15-,16-/m0/s1
• InChIKey: WAYRYUQHADUWDL-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.144842
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5556605
• LogD (pH = 7.4): -0.2710325
• Log P: -0.17494506
• 摩尔折射率: 94.1991 cm^3
• 极化性: 37.719334 Å^3
• 极化表面积: 79.37 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: -0.06
• LOG S: -1.74
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 8