N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-(thiophene-2-sulfonamido)acetamide

• ChemBase编号: 758066
• 分子式: C11H16FN3O3S2
• 平均质量: 321.3914432
• 单一同位素质量: 321.06171161
• SMILES: S(=O)(=O)(c1sccc1)NCC(=O)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C11H16FN3O3S2/c12-8-4-9(13-5-8)6-14-10(16)7-15-20(17,18)11-2-1-3-19-11/h1-3,8-9,13,15H,4-7H2,(H,14,16)/t8-,9-/m0/s1
• InChIKey: GETJJYDNZUCZKY-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-(thiophene-2-sulfonamido)acetamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-(thiophene-2-sulfonamido)acetamide
• 别名: N~1~-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-N~2~-(2-thienylsulfonyl)glycinamide

理论计算性质

JChem

• Acid pKa: 8.51969
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.4961884
• LogD (pH = 7.4): -1.96888
• Log P: -1.0723821
• 摩尔折射率: 71.7432 cm^3
• 极化性: 29.101948 Å^3
• 极化表面积: 87.3 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: 3
• Log P: -0.67
• LOG S: -2.28
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 5