5-acetyl-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}thiophene-2-carboxamide

• ChemBase编号: 565874
• 分子式: C12H15FN2O2S
• 平均质量: 270.3231032
• 单一同位素质量: 270.08382695
• SMILES: s1c(C(=O)NC[C@H]2NC[C@H](C2)F)ccc1C(=O)C
• Canonical SMILES: CC(=O)c1ccc(s1)C(=O)NC[C@@H]1C[C@@H](CN1)F
• InChI: InChI=1S/C12H15FN2O2S/c1-7(16)10-2-3-11(18-10)12(17)15-6-9-4-8(13)5-14-9/h2-3,8-9,14H,4-6H2,1H3,(H,15,17)/t8-,9-/m0/s1
• InChIKey: NNVBYEZLOCPQOE-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: 5-acetyl-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}thiophene-2-carboxamide
• 别名: 5-acetyl-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.266554
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.4631135
• LogD (pH = 7.4): -0.89357316
• Log P: 0.49508578
• 摩尔折射率: 66.6713 cm^3
• 极化性: 25.404137 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: 0.22
• LOG S: -2.67
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 4