ethyl[({1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)sulfamoyl]methylamine

• ChemBase编号: 493144
• 分子式: C15H24FN3O2S
• 平均质量: 329.4333632
• 单一同位素质量: 329.15732624
• SMILES: S(=O)(=O)(NCC1CN(Cc2c(F)cccc2)CC1)N(CC)C
• Canonical SMILES: CCN(S(=O)(=O)NCC1CCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C15H24FN3O2S/c1-3-18(2)22(20,21)17-10-13-8-9-19(11-13)12-14-6-4-5-7-15(14)16/h4-7,13,17H,3,8-12H2,1-2H3
• InChIKey: RCSLOWHIXAQDPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[({1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)sulfamoyl]methylamine
• IUPAC传统名: ethyl[({1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)sulfamoyl]methylamine
• 别名: N-ethyl-N'-{[1-(2-fluorobenzyl)pyrrolidin-3-yl]methyl}-N-methylsulfamide

理论计算性质

JChem

• Acid pKa: 11.2508
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.051352
• LogD (pH = 7.4): 0.60527813
• Log P: 0.9881022
• 摩尔折射率: 86.6786 cm^3
• 极化性: 34.21347 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.28
• LOG S: -1.69
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5