2-(methylsulfanyl)-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]acetamide

• ChemBase编号: 839340
• 分子式: C18H20N2O2S
• 平均质量: 328.4286
• 单一同位素质量: 328.12454889
• SMILES: N1(C(=O)CC(C1)NC(=O)CSC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CSCC(=O)NC1CC(=O)N(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C18H20N2O2S/c1-23-12-17(21)19-15-9-18(22)20(11-15)10-14-7-4-6-13-5-2-3-8-16(13)14/h2-8,15H,9-12H2,1H3,(H,19,21)
• InChIKey: DVWPCDNDMAXZSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(methylsulfanyl)-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]acetamide
• 别名: 2-(methylthio)-N-[1-(1-naphthylmethyl)-5-oxo-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Log P: 1.76456
• 摩尔折射率: 93.0064 cm^3
• 极化性: 37.319454 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.544673
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7645599
• LogD (pH = 7.4): 1.76456

Provided by Chembridge

• Log P: 3.17
• LOG S: -3.18
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1