4-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}-1-(propan-2-yl)pyrrolidin-2-one

• ChemBase编号: 517715
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: N1(C(=O)CC(C(=O)N2CCN(Cc3n(ccn3)C)CC2)C1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)C)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C17H27N5O2/c1-13(2)22-11-14(10-16(22)23)17(24)21-8-6-20(7-9-21)12-15-18-4-5-19(15)3/h4-5,13-14H,6-12H2,1-3H3
• InChIKey: JJEDDQKVCBDZQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}-1-(propan-2-yl)pyrrolidin-2-one
• IUPAC传统名: 1-isopropyl-4-{4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl}pyrrolidin-2-one
• 别名: 1-isopropyl-4-({4-[(1-methyl-1H-imidazol-2-yl)methyl]-1-piperazinyl}carbonyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4164408
• LogD (pH = 7.4): -0.8344501
• Log P: -0.8135236
• 摩尔折射率: 91.8647 cm^3
• 极化性: 35.350403 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.15
• LOG S: -2.81
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4