3-fluoro-N-{[(2S,4S)-4-fluoro-1-[2-(methylamino)acetyl]pyrrolidin-2-yl]methyl}benzene-1-sulfonamide

• ChemBase编号: 544050
• 分子式: C14H19F2N3O3S
• 平均质量: 347.3807664
• 单一同位素质量: 347.11151892
• SMILES: S(=O)(=O)(NC[C@H]1N(C(=O)CNC)C[C@H](C1)F)c1cc(F)ccc1
• Canonical SMILES: CNCC(=O)N1C[C@H](C[C@H]1CNS(=O)(=O)c1cccc(c1)F)F
• InChI: InChI=1S/C14H19F2N3O3S/c1-17-8-14(20)19-9-11(16)5-12(19)7-18-23(21,22)13-4-2-3-10(15)6-13/h2-4,6,11-12,17-18H,5,7-9H2,1H3/t11-,12-/m0/s1
• InChIKey: USXGUISYIFBCPT-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-{[(2S,4S)-4-fluoro-1-[2-(methylamino)acetyl]pyrrolidin-2-yl]methyl}benzene-1-sulfonamide
• IUPAC传统名: 3-fluoro-N-{[(2S,4S)-4-fluoro-1-[2-(methylamino)acetyl]pyrrolidin-2-yl]methyl}benzenesulfonamide
• 别名: 3-fluoro-N-{[(2S,4S)-4-fluoro-1-(N-methylglycyl)pyrrolidin-2-yl]methyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.315361
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0596695
• LogD (pH = 7.4): -1.506225
• Log P: -0.4926078
• 摩尔折射率: 80.5906 cm^3
• 极化性: 31.899414 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.22
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5