1-(dimethylsulfamoyl)-N-[4-(3-fluorophenyl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 710856
• 分子式: C19H22FN3O3S
• 平均质量: 391.4596832
• 单一同位素质量: 391.1365908
• SMILES: S(=O)(=O)(N1C(C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN1S(=O)(=O)N(C)C)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C19H22FN3O3S/c1-22(2)27(25,26)23-12-4-7-18(23)19(24)21-17-10-8-14(9-11-17)15-5-3-6-16(20)13-15/h3,5-6,8-11,13,18H,4,7,12H2,1-2H3,(H,21,24)
• InChIKey: OPKNNTFBYVNYJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethylsulfamoyl)-N-[4-(3-fluorophenyl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(dimethylsulfamoyl)-N-[4-(3-fluorophenyl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[(dimethylamino)sulfonyl]-N-(3'-fluoro-4-biphenylyl)prolinamide

理论计算性质

JChem

• Acid pKa: 13.061177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2233653
• LogD (pH = 7.4): 2.2233658
• Log P: 2.2233665
• 摩尔折射率: 103.4292 cm^3
• 极化性: 41.125023 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.43
• LOG S: -5.77
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3