3-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-4-fluorobenzene-1-sulfonamide

• ChemBase编号: 351059
• 分子式: C15H17FN4O4S
• 平均质量: 368.3832832
• 单一同位素质量: 368.09545426
• SMILES: c1(nc(no1)CC)[C@H]1N(C(=O)c2cc(S(=O)(=O)N)ccc2F)CCC1
• Canonical SMILES: CCc1noc(n1)[C@@H]1CCCN1C(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C15H17FN4O4S/c1-2-13-18-14(24-19-13)12-4-3-7-20(12)15(21)10-8-9(25(17,22)23)5-6-11(10)16/h5-6,8,12H,2-4,7H2,1H3,(H2,17,22,23)/t12-/m0/s1
• InChIKey: RRTVRTSYHQBRMR-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-4-fluorobenzene-1-sulfonamide
• IUPAC传统名: 3-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-4-fluorobenzenesulfonamide
• 别名: 3-{[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-4-fluorobenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.548722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4627781
• LogD (pH = 7.4): 1.4600064
• Log P: 1.4628135
• 摩尔折射率: 88.3974 cm^3
• 极化性: 33.299023 Å^3
• 极化表面积: 119.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.07
• LOG S: -2.28
• 极化表面积: 119.39 Å^2
• 可自由旋转的化学键: 4