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

• ChemBase编号: 669055
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: N1(C(=O)CCC1CCNCCOc1ccc(F)cc1)Cc1ncc(nc1)C
• Canonical SMILES: Fc1ccc(cc1)OCCNCCC1CCC(=O)N1Cc1cnc(cn1)C
• InChI: InChI=1S/C20H25FN4O2/c1-15-12-24-17(13-23-15)14-25-18(4-7-20(25)26)8-9-22-10-11-27-19-5-2-16(21)3-6-19/h2-3,5-6,12-13,18,22H,4,7-11,14H2,1H3
• InChIKey: HYDKABNCARDDNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4851158
• LogD (pH = 7.4): -1.391568
• Log P: 0.688112
• 摩尔折射率: 99.5513 cm^3
• 极化性: 38.825497 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.62
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 9