5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-[2-(methylsulfanyl)ethyl]pyrrolidin-2-one

• ChemBase编号: 338753
• 分子式: C17H25FN2O2S
• 平均质量: 340.4560032
• 单一同位素质量: 340.16207727
• SMILES: N1(C(=O)CCC1CCNCCOc1ccc(F)cc1)CCSC
• Canonical SMILES: CSCCN1C(CCNCCOc2ccc(cc2)F)CCC1=O
• InChI: InChI=1S/C17H25FN2O2S/c1-23-13-11-20-15(4-7-17(20)21)8-9-19-10-12-22-16-5-2-14(18)3-6-16/h2-3,5-6,15,19H,4,7-13H2,1H3
• InChIKey: DQQQYIHPSNZQKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1947033
• LogD (pH = 7.4): -0.101177596
• Log P: 1.9785109
• 摩尔折射率: 92.3091 cm^3
• 极化性: 35.995045 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -2.55
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9