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

• ChemBase编号: 644992
• 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)NCc1n(ccn1)C)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C1CC(CN1Cc1cccc2c1cccc2)NCc1nccn1C
• InChI: InChI=1S/C20H22N4O/c1-23-10-9-21-19(23)12-22-17-11-20(25)24(14-17)13-16-7-4-6-15-5-2-3-8-18(15)16/h2-10,17,22H,11-14H2,1H3
• InChIKey: JUYXOABLHRMFCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1-methyl-1H-imidazol-2-yl)methyl]amino}-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-{[(1-methylimidazol-2-yl)methyl]amino}-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• 别名: 4-{[(1-methyl-1H-imidazol-2-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): 0.27101183
• LogD (pH = 7.4): 1.5259405
• Log P: 1.6675647
• 摩尔折射率: 97.6481 cm^3
• 极化性: 39.08122 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: 2.4
• LOG S: -2.68
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5