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

• ChemBase编号: 337523
• 分子式: C16H23NO2S
• 平均质量: 293.42432
• 单一同位素质量: 293.14494998
• SMILES: N1(C(=O)CCSC)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: CSCCC(=O)N1CCC(C1)Cc1ccc(cc1)CO
• InChI: InChI=1S/C16H23NO2S/c1-20-9-7-16(19)17-8-6-15(11-17)10-13-2-4-14(12-18)5-3-13/h2-5,15,18H,6-12H2,1H3
• InChIKey: JRHJNLIMMUCNQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-3-(methylsulfanyl)propan-1-one
• 别名: [4-({1-[3-(methylthio)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): 2.0570002
• LogD (pH = 7.4): 2.0570002
• Log P: 2.0570002
• 摩尔折射率: 84.865 cm^3
• 极化性: 32.89474 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.95
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6