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

• ChemBase编号: 331792
• 分子式: C20H25NO2S
• 平均质量: 343.483
• 单一同位素质量: 343.16060005
• SMILES: N1(C(=O)CCCc2sccc2)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)CCCc1cccs1
• InChI: InChI=1S/C20H25NO2S/c22-15-17-8-6-16(7-9-17)13-18-10-11-21(14-18)20(23)5-1-3-19-4-2-12-24-19/h2,4,6-9,12,18,22H,1,3,5,10-11,13-15H2
• InChIKey: ONNFCXSAJAYWKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-4-(thiophen-2-yl)butan-1-one
• IUPAC传统名: 1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-4-(thiophen-2-yl)butan-1-one
• 别名: [4-({1-[4-(2-thienyl)butanoyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.010259
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6352153
• LogD (pH = 7.4): 3.6352155
• Log P: 3.6352155
• 摩尔折射率: 98.7516 cm^3
• 极化性: 38.077694 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.54
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7