1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-[4-(methylsulfanyl)phenyl]ethan-1-one

• ChemBase编号: 706080
• 分子式: C21H25NO2S
• 平均质量: 355.4937
• 单一同位素质量: 355.16060005
• SMILES: N1(C(=O)Cc2ccc(SC)cc2)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CCC(C1)Cc1ccc(cc1)CO
• InChI: InChI=1S/C21H25NO2S/c1-25-20-8-6-17(7-9-20)13-21(24)22-11-10-19(14-22)12-16-2-4-18(15-23)5-3-16/h2-9,19,23H,10-15H2,1H3
• InChIKey: TZMUYUWOQCYQOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-[4-(methylsulfanyl)phenyl]ethan-1-one
• IUPAC传统名: 1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-[4-(methylsulfanyl)phenyl]ethanone
• 别名: {4-[(1-{[4-(methylthio)phenyl]acetyl}pyrrolidin-3-yl)methyl]phenyl}methanol

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.010259
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4614139
• LogD (pH = 7.4): 3.4614139
• Log P: 3.4614139
• 摩尔折射率: 105.2646 cm^3
• 极化性: 40.638874 Å^3
• 极化表面积: 40.54 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.53
• 极化表面积: 40.54 Å^2