1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}urea

• ChemBase编号: 667617
• 分子式: C14H22FN5O3S
• 平均质量: 359.4195832
• 单一同位素质量: 359.14273881
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NC[C@H]2NC[C@H](C2)F)ccc1)N(C)C
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)Nc1cccc(c1)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C14H22FN5O3S/c1-20(2)24(22,23)19-12-5-3-4-11(7-12)18-14(21)17-9-13-6-10(15)8-16-13/h3-5,7,10,13,16,19H,6,8-9H2,1-2H3,(H2,17,18,21)/t10-,13-/m0/s1
• InChIKey: DTFRJOYTVOBFTF-GWCFXTLKSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}urea
• IUPAC传统名: 1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}urea
• 别名: N-(3-{[(dimethylamino)sulfonyl]amino}phenyl)-N'-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 10.735116
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -3.6923702
• LogD (pH = 7.4): -2.1716986
• Log P: -0.7860399
• 摩尔折射率: 89.3071 cm^3
• 极化性: 34.828606 Å^3
• 极化表面积: 102.57 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: 4
• Log P: -0.09
• LOG S: -3.05
• 极化表面积: 102.57 Å^2
• 可自由旋转的化学键: 4