N-[(1-methylpyrrolidin-3-yl)methyl]-2-[4-(methylsulfanyl)phenyl]acetamide

• ChemBase编号: 749196
• 分子式: C15H22N2OS
• 平均质量: 278.41298
• 单一同位素质量: 278.14528433
• SMILES: N1(CC(CNC(=O)Cc2ccc(SC)cc2)CC1)C
• Canonical SMILES: CSc1ccc(cc1)CC(=O)NCC1CCN(C1)C
• InChI: InChI=1S/C15H22N2OS/c1-17-8-7-13(11-17)10-16-15(18)9-12-3-5-14(19-2)6-4-12/h3-6,13H,7-11H2,1-2H3,(H,16,18)
• InChIKey: VUDLRXRVJKTTID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpyrrolidin-3-yl)methyl]-2-[4-(methylsulfanyl)phenyl]acetamide
• IUPAC传统名: N-[(1-methylpyrrolidin-3-yl)methyl]-2-[4-(methylsulfanyl)phenyl]acetamide
• 别名: N-[(1-methylpyrrolidin-3-yl)methyl]-2-[4-(methylthio)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.857535
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.4866896
• LogD (pH = 7.4): 0.080805995
• Log P: 1.7403396
• 摩尔折射率: 82.4127 cm^3
• 极化性: 31.953642 Å^3
• 极化表面积: 32.34 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: 1
• Log P: 1.46
• LOG S: -2.48
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5