[(1,3-dimethylpyrrolidin-3-yl)methyl](methyl){[2-(methylsulfanyl)phenyl]methyl}amine

• ChemBase编号: 326589
• 分子式: C16H26N2S
• 平均质量: 278.45604
• 单一同位素质量: 278.18166984
• SMILES: C1(CN(CC1)C)(CN(Cc1c(SC)cccc1)C)C
• Canonical SMILES: CSc1ccccc1CN(CC1(C)CCN(C1)C)C
• InChI: InChI=1S/C16H26N2S/c1-16(9-10-17(2)12-16)13-18(3)11-14-7-5-6-8-15(14)19-4/h5-8H,9-13H2,1-4H3
• InChIKey: KBKIWYOFCSCPJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethylpyrrolidin-3-yl)methyl](methyl){[2-(methylsulfanyl)phenyl]methyl}amine
• IUPAC传统名: [(1,3-dimethylpyrrolidin-3-yl)methyl](methyl){[2-(methylsulfanyl)phenyl]methyl}amine
• 别名: 1-(1,3-dimethylpyrrolidin-3-yl)-N-methyl-N-[2-(methylthio)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.0176911
• LogD (pH = 7.4): 0.66157216
• Log P: 3.1196063
• 摩尔折射率: 87.2718 cm^3
• 极化性: 34.16419 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.02
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 5