4-fluoro-3-[3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 326744
• 分子式: C18H19FN2O4S
• 平均质量: 378.4178632
• 单一同位素质量: 378.10495632
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(c3c(C)cccc3)(CC2)O)c(cc1)F)N
• Canonical SMILES: Fc1ccc(cc1C(=O)N1CCC(C1)(O)c1ccccc1C)S(=O)(=O)N
• InChI: InChI=1S/C18H19FN2O4S/c1-12-4-2-3-5-15(12)18(23)8-9-21(11-18)17(22)14-10-13(26(20,24)25)6-7-16(14)19/h2-7,10,23H,8-9,11H2,1H3,(H2,20,24,25)
• InChIKey: KNQIGXZWTSKFCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-3-[3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]benzene-1-sulfonamide
• IUPAC传统名: 4-fluoro-3-[3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]benzenesulfonamide
• 别名: 4-fluoro-3-{[3-hydroxy-3-(2-methylphenyl)-1-pyrrolidinyl]carbonyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.549453
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4396996
• LogD (pH = 7.4): 1.4370173
• Log P: 1.439734
• 摩尔折射率: 95.7064 cm^3
• 极化性: 36.798145 Å^3
• 极化表面积: 100.7 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: 4
• 质子供体: 2
• Log P: 0.0
• LOG S: -3.27
• 极化表面积: 100.7 Å^2
• 可自由旋转的化学键: 3