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

• ChemBase编号: 825973
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: N1(C(=O)CC(C1)NCc1nc([nH]c1)C)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C1CC(CN1Cc1cccc2c1cccc2)NCc1c[nH]c(n1)C
• InChI: InChI=1S/C20H22N4O/c1-14-21-10-18(23-14)11-22-17-9-20(25)24(13-17)12-16-7-4-6-15-5-2-3-8-19(15)16/h2-8,10,17,22H,9,11-13H2,1H3,(H,21,23)
• InChIKey: CQOWXMZPZFKPDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.44543
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3265044
• LogD (pH = 7.4): 1.2034364
• Log P: 1.5752589
• 摩尔折射率: 97.3429 cm^3
• 极化性: 39.084015 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.65
• LOG S: -2.88
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5