1-[2-(4-methoxyphenyl)ethyl]-4-{[(trimethylpyrazin-2-yl)methyl]amino}pyrrolidin-2-one

• ChemBase编号: 333578
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)CC(C1)NCc1nc(c(nc1C)C)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NCc1nc(C)c(nc1C)C
• InChI: InChI=1S/C21H28N4O2/c1-14-15(2)24-20(16(3)23-14)12-22-18-11-21(26)25(13-18)10-9-17-5-7-19(27-4)8-6-17/h5-8,18,22H,9-13H2,1-4H3
• InChIKey: OEXXICHRXLYCNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-4-{[(trimethylpyrazin-2-yl)methyl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-4-{[(trimethylpyrazin-2-yl)methyl]amino}pyrrolidin-2-one
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-4-{[(3,5,6-trimethyl-2-pyrazinyl)methyl]amino}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0653038
• LogD (pH = 7.4): 0.44195333
• Log P: 0.67094296
• 摩尔折射率: 104.1761 cm^3
• 极化性: 40.835228 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.04
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6