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

• ChemBase编号: 363285
• 分子式: C21H25NO3S
• 平均质量: 371.4931
• 单一同位素质量: 371.15551467
• SMILES: N1(C(=O)CSc2cc(OC)ccc2)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: COc1cccc(c1)SCC(=O)N1CCC(C1)Cc1ccc(cc1)CO
• InChI: InChI=1S/C21H25NO3S/c1-25-19-3-2-4-20(12-19)26-15-21(24)22-10-9-18(13-22)11-16-5-7-17(14-23)8-6-16/h2-8,12,18,23H,9-11,13-15H2,1H3
• InChIKey: JWCYQNJKMIWDMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.010195
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8326437
• LogD (pH = 7.4): 2.8326437
• Log P: 2.8326437
• 摩尔折射率: 106.6524 cm^3
• 极化性: 41.31035 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.63
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7