3-(benzylsulfanyl)-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 855210
• 分子式: C22H27NO2S
• 平均质量: 369.52028
• 单一同位素质量: 369.17625011
• SMILES: N1(C(=O)CCSCc2ccccc2)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)CCSCc1ccccc1
• InChI: InChI=1S/C22H27NO2S/c24-16-19-8-6-18(7-9-19)14-21-10-12-23(15-21)22(25)11-13-26-17-20-4-2-1-3-5-20/h1-9,21,24H,10-17H2
• InChIKey: UEYCRDVGKWJNHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(benzylsulfanyl)-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-(benzylsulfanyl)-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)propan-1-one
• 别名: [4-({1-[3-(benzylthio)propanoyl]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): 3.6776953
• LogD (pH = 7.4): 3.6776955
• Log P: 3.6776955
• 摩尔折射率: 109.5268 cm^3
• 极化性: 42.505234 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.65
• LOG S: -5.01
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 8