N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 753625
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: C1(C(=O)N(Cc2n(ccn2)C)C)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: O=C(N(Cc1nccn1C)C)C1CC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C17H21N5O2/c1-20-8-7-19-15(20)12-21(2)17(24)13-9-16(23)22(10-13)11-14-5-3-4-6-18-14/h3-8,13H,9-12H2,1-2H3
• InChIKey: PUNKVIAXHYZOMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-methyl-N-[(1-methylimidazol-2-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4123043
• LogD (pH = 7.4): -0.8636622
• Log P: -0.84575355
• 摩尔折射率: 88.5807 cm^3
• 极化性: 34.040184 Å^3
• 极化表面积: 71.33 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: 0
• Log P: -1.52
• LOG S: -0.3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5