1-(4-fluorophenyl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}methanesulfonamide

• ChemBase编号: 444212
• 分子式: C12H16F2N2O2S
• 平均质量: 290.3294464
• 单一同位素质量: 290.0900552
• SMILES: S(=O)(=O)(NC[C@H]1NC[C@H](C1)F)Cc1ccc(F)cc1
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNS(=O)(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C12H16F2N2O2S/c13-10-3-1-9(2-4-10)8-19(17,18)16-7-12-5-11(14)6-15-12/h1-4,11-12,15-16H,5-8H2/t11-,12-/m0/s1
• InChIKey: WDROXOGMTKUTPZ-RYUDHWBXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.154417
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.1530137
• LogD (pH = 7.4): -0.44711918
• Log P: 0.42490718
• 摩尔折射率: 67.4778 cm^3
• 极化性: 26.9753 Å^3
• 极化表面积: 58.2 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: 3
• 质子供体: 2
• Log P: 0.76
• LOG S: -0.96
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 4