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

• ChemBase编号: 359474
• 分子式: C13H19FN2O2S
• 平均质量: 286.3655632
• 单一同位素质量: 286.11512708
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)C)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNS(=O)(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C13H19FN2O2S/c1-9-3-4-10(2)13(5-9)19(17,18)16-8-12-6-11(14)7-15-12/h3-5,11-12,15-16H,6-8H2,1-2H3/t11-,12-/m0/s1
• InChIKey: WNNSXOYSNWWJIP-RYUDHWBXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.2211485
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0317221
• LogD (pH = 7.4): 0.6756796
• Log P: 1.5633671
• 摩尔折射率: 72.7564 cm^3
• 极化性: 28.864922 Å^3
• 极化表面积: 58.2 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: 3
• 质子供体: 2
• Log P: 1.77
• LOG S: -1.79
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 3