(3R)-N-benzyl-3-hydroxy-N,3,4,4-tetramethylpyrrolidine-1-sulfonamide

• ChemBase编号: 756403
• 分子式: C15H24N2O3S
• 平均质量: 312.42766
• 单一同位素质量: 312.15076364
• SMILES: S(=O)(=O)(N1C[C@@](C(C1)(C)C)(O)C)N(Cc1ccccc1)C
• Canonical SMILES: CN(S(=O)(=O)N1C[C@](C(C1)(C)C)(C)O)Cc1ccccc1
• InChI: InChI=1S/C15H24N2O3S/c1-14(2)11-17(12-15(14,3)18)21(19,20)16(4)10-13-8-6-5-7-9-13/h5-9,18H,10-12H2,1-4H3/t15-/m0/s1
• InChIKey: SJIXISFVHMVYEV-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-N-benzyl-3-hydroxy-N,3,4,4-tetramethylpyrrolidine-1-sulfonamide
• IUPAC传统名: (3R)-N-benzyl-3-hydroxy-N,3,4,4-tetramethylpyrrolidine-1-sulfonamide
• 别名: (3R)-N-benzyl-3-hydroxy-N,3,4,4-tetramethyl-1-pyrrolidinesulfonamide

理论计算性质

JChem

• Acid pKa: 14.122842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1382244
• LogD (pH = 7.4): 1.1382251
• Log P: 1.1382251
• 摩尔折射率: 83.2974 cm^3
• 极化性: 33.63263 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 0.78
• LOG S: -2.15
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2