N-({1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)ethane-1-sulfonamide

• ChemBase编号: 849284
• 分子式: C14H20ClFN2O2S
• 平均质量: 334.8372032
• 单一同位素质量: 334.09180479
• SMILES: S(=O)(=O)(NCC1CN(Cc2cc(c(cc2)F)Cl)CC1)CC
• Canonical SMILES: CCS(=O)(=O)NCC1CCN(C1)Cc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C14H20ClFN2O2S/c1-2-21(19,20)17-8-12-5-6-18(10-12)9-11-3-4-14(16)13(15)7-11/h3-4,7,12,17H,2,5-6,8-10H2,1H3
• InChIKey: GBVPOXMZQGWICN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)ethane-1-sulfonamide
• IUPAC传统名: N-({1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)ethanesulfonamide
• 别名: N-{[1-(3-chloro-4-fluorobenzyl)pyrrolidin-3-yl]methyl}ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.366867
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.13763838
• LogD (pH = 7.4): 1.5730927
• Log P: 1.7530384
• 摩尔折射率: 83.0391 cm^3
• 极化性: 32.79458 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: 2.2
• LOG S: -2.51
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5