(1R,3S,5S)-N-benzyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-sulfonamide

• ChemBase编号: 744212
• 分子式: C14H20N2O3S
• 平均质量: 296.3852
• 单一同位素质量: 296.11946351
• SMILES: S(=O)(=O)(N1[C@H]2C[C@@H](C[C@@H]1CC2)O)NCc1ccccc1
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2S(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C14H20N2O3S/c17-14-8-12-6-7-13(9-14)16(12)20(18,19)15-10-11-4-2-1-3-5-11/h1-5,12-15,17H,6-10H2/t12-,13+,14+
• InChIKey: SBEHQGZJZMCJRY-WDNDVIMCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-N-benzyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-sulfonamide
• IUPAC传统名: (1R,3S,5S)-N-benzyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-sulfonamide
• 别名: (3-endo)-N-benzyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.712256
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.24758624
• LogD (pH = 7.4): 0.24740118
• Log P: 0.24758859
• 摩尔折射率: 76.75 cm^3
• 极化性: 31.073294 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.35
• LOG S: -2.97
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2