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

• ChemBase编号: 314795
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCc1occc1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCCCc1ccco1
• InChI: InChI=1S/C18H21N3O3/c22-17-10-15(13-21(17)12-14-4-1-7-19-11-14)18(23)20-8-2-5-16-6-3-9-24-16/h1,3-4,6-7,9,11,15H,2,5,8,10,12-13H2,(H,20,23)
• InChIKey: FBIWIXHCPTZIGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.01964
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23602071
• LogD (pH = 7.4): 0.3072854
• Log P: 0.30829504
• 摩尔折射率: 88.9286 cm^3
• 极化性: 34.16705 Å^3
• 极化表面积: 75.44 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: 0.17
• LOG S: -1.74
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 7