1-[(4-fluorophenyl)methyl]-4-({[3-(methylsulfanyl)phenyl]methyl}amino)pyrrolidin-2-one

• ChemBase编号: 560332
• 分子式: C19H21FN2OS
• 平均质量: 344.4462432
• 单一同位素质量: 344.13586252
• SMILES: N1(C(=O)CC(C1)NCc1cc(SC)ccc1)Cc1ccc(F)cc1
• Canonical SMILES: CSc1cccc(c1)CNC1CN(C(=O)C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H21FN2OS/c1-24-18-4-2-3-15(9-18)11-21-17-10-19(23)22(13-17)12-14-5-7-16(20)8-6-14/h2-9,17,21H,10-13H2,1H3
• InChIKey: BOIGDELDGHKTRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-({[3-(methylsulfanyl)phenyl]methyl}amino)pyrrolidin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-4-({[3-(methylsulfanyl)phenyl]methyl}amino)pyrrolidin-2-one
• 别名: 1-(4-fluorobenzyl)-4-{[3-(methylthio)benzyl]amino}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.46070278
• LogD (pH = 7.4): 2.1315928
• Log P: 3.2706344
• 摩尔折射率: 96.9947 cm^3
• 极化性: 37.503963 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 4.08
• LOG S: -3.47
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5