3-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-4-fluorobenzene-1-sulfonamide

• ChemBase编号: 634642
• 分子式: C16H21FN2O4S
• 平均质量: 356.4123432
• 单一同位素质量: 356.12060638
• SMILES: N1(C(=O)c2cc(S(=O)(=O)N)ccc2F)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)C(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C16H21FN2O4S/c1-10-8-19(9-16(10,21)11-3-2-4-11)15(20)13-7-12(24(18,22)23)5-6-14(13)17/h5-7,10-11,21H,2-4,8-9H2,1H3,(H2,18,22,23)/t10-,16+/m1/s1
• InChIKey: UXZIYLYOFVPFSN-HWPZZCPQSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-4-fluorobenzene-1-sulfonamide
• IUPAC传统名: 3-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-4-fluorobenzenesulfonamide
• 别名: 3-{[(3R*,4R*)-3-cyclobutyl-3-hydroxy-4-methyl-1-pyrrolidinyl]carbonyl}-4-fluorobenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.549474
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9062746
• LogD (pH = 7.4): 0.90359247
• Log P: 0.906309
• 摩尔折射率: 87.012 cm^3
• 极化性: 33.977524 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: -0.33
• LOG S: -2.83
• 极化表面积: 100.7 Å^2
• 可自由旋转的化学键: 3