2-(5-acetylthiophen-3-yl)-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 837582
• 分子式: C20H23NO3S
• 平均质量: 357.46652
• 单一同位素质量: 357.1398646
• SMILES: N1(C(=O)Cc2cc(sc2)C(=O)C)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C20H23NO3S/c1-14(23)19-9-18(13-25-19)10-20(24)21-7-6-17(11-21)8-15-2-4-16(12-22)5-3-15/h2-5,9,13,17,22H,6-8,10-12H2,1H3
• InChIKey: ZRHNNAUQRJPYDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethanone
• 别名: 1-[4-(2-{3-[4-(hydroxymethyl)benzyl]pyrrolidin-1-yl}-2-oxoethyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.662654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3037257
• LogD (pH = 7.4): 2.3037257
• Log P: 2.3037257
• 摩尔折射率: 99.7984 cm^3
• 极化性: 38.152912 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.31
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 6