N-{[1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-3-yl]methyl}propane-1-sulfonamide

• ChemBase编号: 696913
• 分子式: C17H35N3O2S
• 平均质量: 345.5437
• 单一同位素质量: 345.24499838
• SMILES: S(=O)(=O)(NCC1CN(C2CC(NC(C2)(C)C)(C)C)CC1)CCC
• Canonical SMILES: CCCS(=O)(=O)NCC1CCN(C1)C1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C17H35N3O2S/c1-6-9-23(21,22)18-12-14-7-8-20(13-14)15-10-16(2,3)19-17(4,5)11-15/h14-15,18-19H,6-13H2,1-5H3
• InChIKey: AYRAAIOKJHJAQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-3-yl]methyl}propane-1-sulfonamide
• IUPAC传统名: N-{[1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-3-yl]methyl}propane-1-sulfonamide
• 别名: N-{[1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-3-yl]methyl}propane-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.319759
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.0277734
• LogD (pH = 7.4): -2.9671543
• Log P: 0.43397683
• 摩尔折射率: 96.1997 cm^3
• 极化性: 38.944424 Å^3
• 极化表面积: 61.44 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: 4
• 质子供体: 2
• Log P: 2.81
• LOG S: -3.11
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5