1-[2-(dimethylamino)ethyl]-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 362742
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: C1(C(=O)N(CCn2c(ncc2)C)C)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N(CCn1ccnc1C)C)C
• InChI: InChI=1S/C16H27N5O2/c1-13-17-5-6-20(13)10-8-19(4)16(23)14-11-15(22)21(12-14)9-7-18(2)3/h5-6,14H,7-12H2,1-4H3
• InChIKey: PRSBMEIUXABRAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.154601
• LogD (pH = 7.4): -2.6289444
• Log P: -1.2882355
• 摩尔折射率: 89.2564 cm^3
• 极化性: 34.239548 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.41
• LOG S: -1.65
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 7