5-oxo-1-[4-(propan-2-yl)phenyl]-N-[2-(1H-pyrrol-1-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 391804
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)CC(C1)C(=O)NCCn1cccc1)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(cc1)C(C)C)NCCn1cccc1
• InChI: InChI=1S/C20H25N3O2/c1-15(2)16-5-7-18(8-6-16)23-14-17(13-19(23)24)20(25)21-9-12-22-10-3-4-11-22/h3-8,10-11,15,17H,9,12-14H2,1-2H3,(H,21,25)
• InChIKey: GJZQTQSKLPNHKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-[4-(propan-2-yl)phenyl]-N-[2-(1H-pyrrol-1-yl)ethyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(4-isopropylphenyl)-5-oxo-N-[2-(pyrrol-1-yl)ethyl]pyrrolidine-3-carboxamide
• 别名: 1-(4-isopropylphenyl)-5-oxo-N-[2-(1H-pyrrol-1-yl)ethyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.483735
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4477007
• LogD (pH = 7.4): 2.4477007
• Log P: 2.4477007
• 摩尔折射率: 97.6723 cm^3
• 极化性: 37.64097 Å^3
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.77
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 6