3-(methylsulfanyl)-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)propanamide

• ChemBase编号: 833470
• 分子式: C16H19F3N2O2S
• 平均质量: 360.3944696
• 单一同位素质量: 360.11193352
• SMILES: N1(C(=O)CC(C1)NC(=O)CCSC)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: CSCCC(=O)NC1CC(=O)N(C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H19F3N2O2S/c1-24-7-6-14(22)20-12-8-15(23)21(10-12)9-11-4-2-3-5-13(11)16(17,18)19/h2-5,12H,6-10H2,1H3,(H,20,22)
• InChIKey: WPGLWLXQQCWJMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methylsulfanyl)-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)propanamide
• IUPAC传统名: 3-(methylsulfanyl)-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)propanamide
• 别名: 3-(methylthio)-N-{5-oxo-1-[2-(trifluoromethyl)benzyl]-3-pyrrolidinyl}propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0975003
• LogD (pH = 7.4): 2.0975003
• Log P: 2.0975003
• 摩尔折射率: 87.1309 cm^3
• 极化性: 32.78544 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.933017

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.2
• LOG S: -3.57
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5