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

• ChemBase编号: 365965
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(C(=O)CC(C1)NCc1nc(c(nc1C)C)C)CCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCc1ccccc1)NCc1nc(C)c(nc1C)C
• InChI: InChI=1S/C20H26N4O/c1-14-15(2)23-19(16(3)22-14)12-21-18-11-20(25)24(13-18)10-9-17-7-5-4-6-8-17/h4-8,18,21H,9-13H2,1-3H3
• InChIKey: LMACDYYYXIGUJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-4-{[(trimethylpyrazin-2-yl)methyl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-(2-phenylethyl)-4-{[(trimethylpyrazin-2-yl)methyl]amino}pyrrolidin-2-one
• 别名: 1-(2-phenylethyl)-4-{[(3,5,6-trimethyl-2-pyrazinyl)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): -0.90763247
• LogD (pH = 7.4): 0.5996246
• Log P: 0.8286142
• 摩尔折射率: 97.7129 cm^3
• 极化性: 38.321415 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.19
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6