4-fluoro-3-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 555711
• 分子式: C13H17FN2O4S
• 平均质量: 316.3484832
• 单一同位素质量: 316.08930625
• SMILES: N1(C(=O)c2cc(S(=O)(=O)N)ccc2F)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: C[C@@H]1CN(C[C@]1(C)O)C(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C13H17FN2O4S/c1-8-6-16(7-13(8,2)18)12(17)10-5-9(21(15,19)20)3-4-11(10)14/h3-5,8,18H,6-7H2,1-2H3,(H2,15,19,20)/t8-,13+/m1/s1
• InChIKey: WYCUGDBKSCJFLL-OQPBUACISA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-3-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidine-1-carbonyl]benzene-1-sulfonamide
• IUPAC传统名: 4-fluoro-3-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidine-1-carbonyl]benzenesulfonamide
• 别名: 4-fluoro-3-{[(3R*,4R*)-3-hydroxy-3,4-dimethyl-1-pyrrolidinyl]carbonyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.549486
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.03793666
• LogD (pH = 7.4): 0.035254568
• Log P: 0.037971027
• 摩尔折射率: 75.2176 cm^3
• 极化性: 29.221579 Å^3
• 极化表面积: 100.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.26
• LOG S: -1.74
• 极化表面积: 100.7 Å^2
• 可自由旋转的化学键: 2