N-{[2-(diethylamino)pyridin-3-yl]methyl}pyrrolidine-1-sulfonamide

• ChemBase编号: 595929
• 分子式: C14H24N4O2S
• 平均质量: 312.43096
• 单一同位素质量: 312.16199703
• SMILES: S(=O)(=O)(N1CCCC1)NCc1c(nccc1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNS(=O)(=O)N1CCCC1)CC
• InChI: InChI=1S/C14H24N4O2S/c1-3-17(4-2)14-13(8-7-9-15-14)12-16-21(19,20)18-10-5-6-11-18/h7-9,16H,3-6,10-12H2,1-2H3
• InChIKey: OHJSJQDHLYZVFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(diethylamino)pyridin-3-yl]methyl}pyrrolidine-1-sulfonamide
• IUPAC传统名: N-{[2-(diethylamino)pyridin-3-yl]methyl}pyrrolidine-1-sulfonamide
• 别名: N-{[2-(diethylamino)-3-pyridinyl]methyl}-1-pyrrolidinesulfonamide

理论计算性质

JChem

• Acid pKa: 10.668472
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31082
• LogD (pH = 7.4): 0.9837982
• Log P: 1.0084398
• 摩尔折射率: 85.7677 cm^3
• 极化性: 33.260017 Å^3
• 极化表面积: 65.54 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: 5
• 质子供体: 1
• Log P: 3.32
• LOG S: -3.8
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 2