3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(methylsulfanyl)ethyl]propanamide

• ChemBase编号: 543956
• 分子式: C18H26N2O2S
• 平均质量: 334.47624
• 单一同位素质量: 334.17149908
• SMILES: N1C(Cc2ccc(cc2)C)(CCC(=O)NCCSC)CCC1=O
• Canonical SMILES: CSCCNC(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)C
• InChI: InChI=1S/C18H26N2O2S/c1-14-3-5-15(6-4-14)13-18(10-8-17(22)20-18)9-7-16(21)19-11-12-23-2/h3-6H,7-13H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: WGYDOFHDYFFBLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(methylsulfanyl)ethyl]propanamide
• IUPAC传统名: 3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(methylsulfanyl)ethyl]propanamide
• 别名: 3-[2-(4-methylbenzyl)-5-oxo-2-pyrrolidinyl]-N-[2-(methylthio)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.540225
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.143242
• LogD (pH = 7.4): 2.1432421
• Log P: 2.1432421
• 摩尔折射率: 95.6103 cm^3
• 极化性: 37.096348 Å^3
• 极化表面积: 58.2 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: 2
• Log P: 2.21
• LOG S: -2.72
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7