2-(dimethylamino)-2-(2-methylphenyl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]acetamide

• ChemBase编号: 633437
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)C(c1c(C)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)NCCS(=O)(=O)N1CCCC1)C
• InChI: InChI=1S/C17H27N3O3S/c1-14-8-4-5-9-15(14)16(19(2)3)17(21)18-10-13-24(22,23)20-11-6-7-12-20/h4-5,8-9,16H,6-7,10-13H2,1-3H3,(H,18,21)
• InChIKey: FAHJJDXHWGYGMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-methylphenyl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-methylphenyl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]acetamide
• 别名: 2-(dimethylamino)-2-(2-methylphenyl)-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.234611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0659716
• LogD (pH = 7.4): 0.53002506
• Log P: 0.83330137
• 摩尔折射率: 95.7468 cm^3
• 极化性: 37.831383 Å^3
• 极化表面积: 69.72 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: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.74
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6