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

• ChemBase编号: 451024
• 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)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCCCn1cncc1
• InChI: InChI=1S/C17H21N5O2/c23-16-9-15(12-22(16)11-14-3-1-4-18-10-14)17(24)20-5-2-7-21-8-6-19-13-21/h1,3-4,6,8,10,13,15H,2,5,7,9,11-12H2,(H,20,24)
• InChIKey: ADUKBONCEKTEPK-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-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.255792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.691971
• LogD (pH = 7.4): -1.1565355
• Log P: -1.0868604
• 摩尔折射率: 89.221 cm^3
• 极化性: 34.11956 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