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

• ChemBase编号: 726097
• 分子式: C15H22FN3O4S
• 平均质量: 359.4162832
• 单一同位素质量: 359.13150542
• SMILES: S(=O)(=O)(c1ccc(C(=O)NC[C@H]2NC[C@H](C2)F)cc1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1ccc(cc1)C(=O)NC[C@H]1NC[C@H](C1)F
• InChI: InChI=1S/C15H22FN3O4S/c1-23-7-6-19-24(21,22)14-4-2-11(3-5-14)15(20)18-10-13-8-12(16)9-17-13/h2-5,12-13,17,19H,6-10H2,1H3,(H,18,20)/t12-,13-/m0/s1
• InChIKey: KRMCRTORAVUZGV-STQMWFEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.931738
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.3270142
• LogD (pH = 7.4): -1.8065588
• Log P: -0.6115214
• 摩尔折射率: 87.6926 cm^3
• 极化性: 34.48481 Å^3
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.04
• LOG S: -3.1
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 7