N-{[(2S,4S)-4-fluoro-1-{[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl}pyrrolidin-2-yl]methyl}acetamide

• ChemBase编号: 379725
• 分子式: C14H16FN3O4S2
• 平均质量: 373.4229432
• 单一同位素质量: 373.05662623
• SMILES: S(=O)(=O)(N1[C@@H](C[C@@H](C1)F)CNC(=O)C)c1sc(c2nocc2)cc1
• Canonical SMILES: F[C@H]1C[C@H](N(C1)S(=O)(=O)c1ccc(s1)c1ccon1)CNC(=O)C
• InChI: InChI=1S/C14H16FN3O4S2/c1-9(19)16-7-11-6-10(15)8-18(11)24(20,21)14-3-2-13(23-14)12-4-5-22-17-12/h2-5,10-11H,6-8H2,1H3,(H,16,19)/t10-,11-/m0/s1
• InChIKey: UCCGNUGXRDUYLZ-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoro-1-{[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl}pyrrolidin-2-yl]methyl}acetamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoro-1-[5-(1,2-oxazol-3-yl)thiophen-2-ylsulfonyl]pyrrolidin-2-yl]methyl}acetamide
• 别名: N-({(2S,4S)-4-fluoro-1-[(5-isoxazol-3-yl-2-thienyl)sulfonyl]pyrrolidin-2-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.097405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5982152
• LogD (pH = 7.4): 0.5982152
• Log P: 0.5982153
• 摩尔折射率: 84.4959 cm^3
• 极化性: 34.496906 Å^3
• 极化表面积: 92.51 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: 5
• 质子供体: 1
• Log P: -0.26
• LOG S: -3.01
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4