4-{[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methyl}-N-methylbenzene-1-sulfonamide

• ChemBase编号: 670863
• 分子式: C15H24N2O3S
• 平均质量: 312.42766
• 单一同位素质量: 312.15076364
• SMILES: S(=O)(=O)(c1ccc(CN2CC([C@](C2)(O)C)(C)C)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C15H24N2O3S/c1-14(2)10-17(11-15(14,3)18)9-12-5-7-13(8-6-12)21(19,20)16-4/h5-8,16,18H,9-11H2,1-4H3/t15-/m0/s1
• InChIKey: OWAALMFGMWSRHL-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methyl}-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-{[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methyl}-N-methylbenzenesulfonamide
• 别名: 4-{[(3R)-3-hydroxy-3,4,4-trimethyl-1-pyrrolidinyl]methyl}-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.17901
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2761109
• LogD (pH = 7.4): 0.4933985
• Log P: 1.2547011
• 摩尔折射率: 83.9117 cm^3
• 极化性: 33.59301 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.12
• LOG S: -1.43
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3