1-cyclopentyl-N-(furan-3-ylmethyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 538888
• 分子式: C15H20N2O3
• 平均质量: 276.3309
• 单一同位素质量: 276.14739251
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1cocc1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCc1cocc1
• InChI: InChI=1S/C15H20N2O3/c18-14-7-12(9-17(14)13-3-1-2-4-13)15(19)16-8-11-5-6-20-10-11/h5-6,10,12-13H,1-4,7-9H2,(H,16,19)
• InChIKey: RBIVOHINLIPLNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-(furan-3-ylmethyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-(furan-3-ylmethyl)-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-N-(3-furylmethyl)-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.01466
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6588726
• LogD (pH = 7.4): 0.65887266
• Log P: 0.6588727
• 摩尔折射率: 73.4986 cm^3
• 极化性: 28.44229 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.62
• LOG S: -1.75
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4