4-({[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}amino)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one

• ChemBase编号: 820237
• 分子式: C18H21FN4OS
• 平均质量: 360.4489432
• 单一同位素质量: 360.14201053
• SMILES: N1(C(=O)CC(C1)NCc1cnc(nc1)SCC)Cc1ccc(F)cc1
• Canonical SMILES: CCSc1ncc(cn1)CNC1CC(=O)N(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H21FN4OS/c1-2-25-18-21-9-14(10-22-18)8-20-16-7-17(24)23(12-16)11-13-3-5-15(19)6-4-13/h3-6,9-10,16,20H,2,7-8,11-12H2,1H3
• InChIKey: RJZZXULRWVKHOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}amino)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
• IUPAC传统名: 4-({[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}amino)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
• 别名: 4-({[2-(ethylthio)-5-pyrimidinyl]methyl}amino)-1-(4-fluorobenzyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.054549035
• LogD (pH = 7.4): 1.668942
• Log P: 2.2789402
• 摩尔折射率: 98.4028 cm^3
• 极化性: 37.608425 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.41
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6