3-({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}sulfamoyl)-N-phenylbenzamide

• ChemBase编号: 351190
• 分子式: C18H20FN3O3S
• 平均质量: 377.4331032
• 单一同位素质量: 377.12094074
• SMILES: S(=O)(=O)(NC[C@H]1NC[C@H](C1)F)c1cc(C(=O)Nc2ccccc2)ccc1
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNS(=O)(=O)c1cccc(c1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C18H20FN3O3S/c19-14-10-16(20-11-14)12-21-26(24,25)17-8-4-5-13(9-17)18(23)22-15-6-2-1-3-7-15/h1-9,14,16,20-21H,10-12H2,(H,22,23)/t14-,16-/m0/s1
• InChIKey: VENNPWQTOHIDSW-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}sulfamoyl)-N-phenylbenzamide
• IUPAC传统名: 3-({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}sulfamoyl)-N-phenylbenzamide
• 别名: 3-[({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}amino)sulfonyl]-N-phenylbenzamide

理论计算性质

JChem

• Acid pKa: 9.680589
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.96575916
• LogD (pH = 7.4): 0.7404546
• Log P: 1.5765781
• 摩尔折射率: 98.2075 cm^3
• 极化性: 37.945004 Å^3
• 极化表面积: 87.3 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: 3
• Log P: 1.66
• LOG S: -3.37
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 5