N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-5-(1,2-oxazol-5-yl)furan-2-sulfonamide

• ChemBase编号: 654447
• 分子式: C12H14FN3O4S
• 平均质量: 315.3206632
• 单一同位素质量: 315.06890516
• SMILES: S(=O)(=O)(c1oc(c2oncc2)cc1)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNS(=O)(=O)c1ccc(o1)c1ccno1
• InChI: InChI=1S/C12H14FN3O4S/c13-8-5-9(14-6-8)7-16-21(17,18)12-2-1-10(19-12)11-3-4-15-20-11/h1-4,8-9,14,16H,5-7H2/t8-,9-/m0/s1
• InChIKey: YARJBHHWKXFNKZ-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-5-(1,2-oxazol-5-yl)furan-2-sulfonamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-5-(1,2-oxazol-5-yl)furan-2-sulfonamide
• 别名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-5-isoxazol-5-ylfuran-2-sulfonamide

理论计算性质

JChem

• Acid pKa: 7.6122565
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8783224
• LogD (pH = 7.4): -1.2919854
• Log P: -1.0566005
• 摩尔折射率: 70.7739 cm^3
• 极化性: 29.28316 Å^3
• 极化表面积: 97.37 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: 2
• Log P: -0.44
• LOG S: -0.12
• 极化表面积: 97.37 Å^2
• 可自由旋转的化学键: 4