3,4,4-trimethyl-1-{4-[(pyridin-2-ylsulfanyl)methyl]benzoyl}pyrrolidin-3-ol

• ChemBase编号: 721099
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: N1(C(=O)c2ccc(CSc3ncccc3)cc2)CC(C(C1)(O)C)(C)C
• Canonical SMILES: O=C(N1CC(C(C1)(C)C)(C)O)c1ccc(cc1)CSc1ccccn1
• InChI: InChI=1S/C20H24N2O2S/c1-19(2)13-22(14-20(19,3)24)18(23)16-9-7-15(8-10-16)12-25-17-6-4-5-11-21-17/h4-11,24H,12-14H2,1-3H3
• InChIKey: CYILBDJMTSZMPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,4-trimethyl-1-{4-[(pyridin-2-ylsulfanyl)methyl]benzoyl}pyrrolidin-3-ol
• IUPAC传统名: 3,4,4-trimethyl-1-{4-[(pyridin-2-ylsulfanyl)methyl]benzoyl}pyrrolidin-3-ol
• 别名: 3,4,4-trimethyl-1-{4-[(pyridin-2-ylthio)methyl]benzoyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.157428
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4040604
• LogD (pH = 7.4): 3.4072464
• Log P: 3.4072874
• 摩尔折射率: 102.7635 cm^3
• 极化性: 39.53465 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.05
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4