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

• ChemBase编号: 493971
• 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)SC)CCc1ccc(F)cc1
• Canonical SMILES: CSc1ncc(cn1)CNC1CC(=O)N(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C18H21FN4OS/c1-25-18-21-10-14(11-22-18)9-20-16-8-17(24)23(12-16)7-6-13-2-4-15(19)5-3-13/h2-5,10-11,16,20H,6-9,12H2,1H3
• InChIKey: NKBXBLHHEMHLLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.020287009
• LogD (pH = 7.4): 1.7033912
• Log P: 2.3145714
• 摩尔折射率: 98.36 cm^3
• 极化性: 37.609932 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: 2.69
• LOG S: -3.4
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6