4-{[(4-methyl-1H-imidazol-5-yl)methyl]amino}-1-(2-phenylethyl)pyrrolidin-2-one

• ChemBase编号: 489665
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: N1(C(=O)CC(C1)NCc1c(nc[nH]1)C)CCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCc1ccccc1)NCc1[nH]cnc1C
• InChI: InChI=1S/C17H22N4O/c1-13-16(20-12-19-13)10-18-15-9-17(22)21(11-15)8-7-14-5-3-2-4-6-14/h2-6,12,15,18H,7-11H2,1H3,(H,19,20)
• InChIKey: JTPFPRUFGGQLJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.060383
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7233394
• LogD (pH = 7.4): 0.17747205
• Log P: 0.72127795
• 摩尔折射率: 86.1982 cm^3
• 极化性: 33.396027 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 1.85
• LOG S: -2.05
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6