3-({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}sulfamoyl)-N-(pyridin-3-yl)benzamide

• ChemBase编号: 597515
• 分子式: C17H19FN4O3S
• 平均质量: 378.4211632
• 单一同位素质量: 378.11618971
• SMILES: S(=O)(=O)(NC[C@H]1NC[C@H](C1)F)c1cc(C(=O)Nc2cnccc2)ccc1
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNS(=O)(=O)c1cccc(c1)C(=O)Nc1cccnc1
• InChI: InChI=1S/C17H19FN4O3S/c18-13-8-15(20-9-13)11-21-26(24,25)16-5-1-3-12(7-16)17(23)22-14-4-2-6-19-10-14/h1-7,10,13,15,20-21H,8-9,11H2,(H,22,23)/t13-,15-/m0/s1
• InChIKey: GSXZACJVJKEXHJ-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}sulfamoyl)-N-(pyridin-3-yl)benzamide
• IUPAC传统名: 3-({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}sulfamoyl)-N-(pyridin-3-yl)benzamide
• 别名: 3-[({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}amino)sulfonyl]-N-pyridin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 9.679778
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.2110696
• LogD (pH = 7.4): -0.47758406
• Log P: 0.35874668
• 摩尔折射率: 96.0506 cm^3
• 极化性: 37.085148 Å^3
• 极化表面积: 100.19 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: 5
• 质子供体: 3
• Log P: 0.69
• LOG S: -2.55
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 5