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

• ChemBase编号: 424888
• 分子式: C13H18FN3O3S
• 平均质量: 315.3637232
• 单一同位素质量: 315.10529067
• SMILES: S(=O)(=O)(c1cc(C(=O)NC[C@H]2NC[C@H](C2)F)ccc1)NC
• Canonical SMILES: CNS(=O)(=O)c1cccc(c1)C(=O)NC[C@H]1NC[C@H](C1)F
• InChI: InChI=1S/C13H18FN3O3S/c1-15-21(19,20)12-4-2-3-9(5-12)13(18)17-8-11-6-10(14)7-16-11/h2-5,10-11,15-16H,6-8H2,1H3,(H,17,18)/t10-,11-/m0/s1
• InChIKey: UMIXCCAZJYODJA-QWRGUYRKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.934315
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.2800524
• LogD (pH = 7.4): -1.7596033
• Log P: -0.5642273
• 摩尔折射率: 76.6491 cm^3
• 极化性: 30.091469 Å^3
• 极化表面积: 87.3 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: 4
• 质子供体: 3
• Log P: -0.1
• LOG S: -2.72
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 4