2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide

• ChemBase编号: 743585
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: CN(C(=O)CN1C(=O)NC(C1=O)(C)C)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C19H26N4O3/c1-19(2)17(25)23(18(26)20-19)13-16(24)21(3)11-14-9-10-22(12-14)15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3,(H,20,26)
• InChIKey: IIEVXZIAYYJQRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
• 别名: 2-(4,4-dimethyl-2,5-dioxo-1-imidazolidinyl)-N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.650839
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7173754
• LogD (pH = 7.4): 0.86659205
• Log P: 0.8688937
• 摩尔折射率: 98.918 cm^3
• 极化性: 37.604412 Å^3
• 极化表面积: 72.96 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: 1
• Log P: 0.73
• LOG S: -2.44
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5