4-({[(5-acetylthiophen-3-yl)methyl](methyl)amino}methyl)-1-ethylpyrrolidin-2-one

• ChemBase编号: 513962
• 分子式: C15H22N2O2S
• 平均质量: 294.41238
• 单一同位素质量: 294.14019895
• SMILES: N1(C(=O)CC(C1)CN(Cc1cc(sc1)C(=O)C)C)CC
• Canonical SMILES: CCN1CC(CC1=O)CN(Cc1csc(c1)C(=O)C)C
• InChI: InChI=1S/C15H22N2O2S/c1-4-17-9-12(6-15(17)19)7-16(3)8-13-5-14(11(2)18)20-10-13/h5,10,12H,4,6-9H2,1-3H3
• InChIKey: TYFIRXLKXSQUMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(5-acetylthiophen-3-yl)methyl](methyl)amino}methyl)-1-ethylpyrrolidin-2-one
• IUPAC传统名: 4-({[(5-acetylthiophen-3-yl)methyl](methyl)amino}methyl)-1-ethylpyrrolidin-2-one
• 别名: 4-{[[(5-acetyl-3-thienyl)methyl](methyl)amino]methyl}-1-ethylpyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.913771
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3742095
• LogD (pH = 7.4): 0.34965706
• Log P: 0.8744742
• 摩尔折射率: 81.8368 cm^3
• 极化性: 31.319166 Å^3
• 极化表面积: 40.62 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: 3
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.16
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6