N-{[(2S,4S)-4-fluoro-1-[2-(pyridin-4-ylsulfanyl)acetyl]pyrrolidin-2-yl]methyl}propane-1-sulfonamide

• ChemBase编号: 387918
• 分子式: C15H22FN3O3S2
• 平均质量: 375.4818832
• 单一同位素质量: 375.1086618
• SMILES: N1([C@@H](C[C@@H](C1)F)CNS(=O)(=O)CCC)C(=O)CSc1ccncc1
• Canonical SMILES: CCCS(=O)(=O)NC[C@@H]1C[C@@H](CN1C(=O)CSc1ccncc1)F
• InChI: InChI=1S/C15H22FN3O3S2/c1-2-7-24(21,22)18-9-13-8-12(16)10-19(13)15(20)11-23-14-3-5-17-6-4-14/h3-6,12-13,18H,2,7-11H2,1H3/t12-,13-/m0/s1
• InChIKey: BHEOWMRWJQPFMZ-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoro-1-[2-(pyridin-4-ylsulfanyl)acetyl]pyrrolidin-2-yl]methyl}propane-1-sulfonamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoro-1-[2-(pyridin-4-ylsulfanyl)acetyl]pyrrolidin-2-yl]methyl}propane-1-sulfonamide
• 别名: N-({(2S,4S)-4-fluoro-1-[(pyridin-4-ylthio)acetyl]pyrrolidin-2-yl}methyl)propane-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.542238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15371199
• LogD (pH = 7.4): -0.053536702
• Log P: -0.05177067
• 摩尔折射率: 91.7358 cm^3
• 极化性: 36.484165 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.36
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 7