4-{[(1,2-dimethyl-1H-imidazol-5-yl)methyl]amino}-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 424407
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: N1(C(=O)CC(C1)NCc1n(c(nc1)C)C)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C1CC(CN1Cc1cccc2c1cccc2)NCc1cnc(n1C)C
• InChI: InChI=1S/C21H24N4O/c1-15-22-11-19(24(15)2)12-23-18-10-21(26)25(14-18)13-17-8-5-7-16-6-3-4-9-20(16)17/h3-9,11,18,23H,10,12-14H2,1-2H3
• InChIKey: GECILACKQGQSFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1,2-dimethyl-1H-imidazol-5-yl)methyl]amino}-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-{[(2,3-dimethylimidazol-4-yl)methyl]amino}-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• 别名: 4-{[(1,2-dimethyl-1H-imidazol-5-yl)methyl]amino}-1-(1-naphthylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.876956
• LogD (pH = 7.4): 1.078874
• Log P: 1.637464
• 摩尔折射率: 102.6393 cm^3
• 极化性: 40.8463 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.04
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5