N-[(3R,4S)-1-{[4-(methylsulfamoyl)phenyl]methyl}-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 698806
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: S(=O)(=O)(c1ccc(CN2C[C@H](NC(=O)C)[C@H](C2)CCC)cc1)NC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C)Cc1ccc(cc1)S(=O)(=O)NC
• InChI: InChI=1S/C17H27N3O3S/c1-4-5-15-11-20(12-17(15)19-13(2)21)10-14-6-8-16(9-7-14)24(22,23)18-3/h6-9,15,17-18H,4-5,10-12H2,1-3H3,(H,19,21)/t15-,17-/m0/s1
• InChIKey: RRMBXSUYJGXBJT-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-{[4-(methylsulfamoyl)phenyl]methyl}-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-1-{[4-(methylsulfamoyl)phenyl]methyl}-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-((3R*,4S*)-1-{4-[(methylamino)sulfonyl]benzyl}-4-propyl-3-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.17708
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1377181
• LogD (pH = 7.4): 0.5781251
• Log P: 1.082875
• 摩尔折射率: 95.2339 cm^3
• 极化性: 37.869064 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 0.95
• LOG S: -2.59
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6