(benzylsulfamoyl)[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]amine

• ChemBase编号: 547295
• 分子式: C19H24FN3O2S
• 平均质量: 377.4761632
• 单一同位素质量: 377.15732624
• SMILES: S(=O)(=O)(NCC(N1CCCC1)c1ccc(cc1)F)NCc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)C(N1CCCC1)CNS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C19H24FN3O2S/c20-18-10-8-17(9-11-18)19(23-12-4-5-13-23)15-22-26(24,25)21-14-16-6-2-1-3-7-16/h1-3,6-11,19,21-22H,4-5,12-15H2
• InChIKey: RLTMTBOFPQASIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]amine
• IUPAC传统名: (benzylsulfamoyl)[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]amine
• 别名: N-benzyl-N'-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]sulfamide

理论计算性质

JChem

• Acid pKa: 10.123068
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8234654
• LogD (pH = 7.4): 2.3154278
• Log P: 2.5319054
• 摩尔折射率: 101.3069 cm^3
• 极化性: 40.09835 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.07
• LOG S: -3.57
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6