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

• ChemBase编号: 775819
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCn1cncc1)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCCCn1cncc1
• InChI: InChI=1S/C17H21N5O2/c23-16-10-14(11-22(16)12-15-4-1-2-5-19-15)17(24)20-6-3-8-21-9-7-18-13-21/h1-2,4-5,7,9,13-14H,3,6,8,10-12H2,(H,20,24)
• InChIKey: BFXPFBLSBYXART-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.262287
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5559111
• LogD (pH = 7.4): -1.0742815
• Log P: -1.0053886
• 摩尔折射率: 88.6988 cm^3
• 极化性: 34.12039 Å^3
• 极化表面积: 80.12 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: 1
• Log P: -1.52
• LOG S: -0.3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7