N-({1-[(3-fluoro-2,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)propane-2-sulfonamide

• ChemBase编号: 855480
• 分子式: C17H27FN2O2S
• 平均质量: 342.4718832
• 单一同位素质量: 342.17772733
• SMILES: S(=O)(=O)(NCC1CN(Cc2c(c(c(cc2)C)F)C)CC1)C(C)C
• Canonical SMILES: Cc1ccc(c(c1F)C)CN1CCC(C1)CNS(=O)(=O)C(C)C
• InChI: InChI=1S/C17H27FN2O2S/c1-12(2)23(21,22)19-9-15-7-8-20(10-15)11-16-6-5-13(3)17(18)14(16)4/h5-6,12,15,19H,7-11H2,1-4H3
• InChIKey: PDIXTNFWHWNIMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-fluoro-2,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)propane-2-sulfonamide
• IUPAC传统名: N-({1-[(3-fluoro-2,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)propane-2-sulfonamide
• 别名: N-{[1-(3-fluoro-2,4-dimethylbenzyl)pyrrolidin-3-yl]methyl}propane-2-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.428219
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.24540794
• LogD (pH = 7.4): 2.012812
• Log P: 2.7446008
• 摩尔折射率: 92.8593 cm^3
• 极化性: 36.207943 Å^3
• 极化表面积: 49.41 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: 2.76
• LOG S: -3.05
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5