2-[2,5-dioxo-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-(furan-2-ylmethyl)-N-(prop-2-yn-1-yl)acetamide

• ChemBase编号: 387450
• 分子式: C26H23N3O4
• 平均质量: 441.47852
• 单一同位素质量: 441.16885623
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1occc1)CC#C)c1ccccc1)Cc1ccncc1
• Canonical SMILES: C#CCN(C(=O)CC1(CC(=O)N(C1=O)Cc1ccncc1)c1ccccc1)Cc1ccco1
• InChI: InChI=1S/C26H23N3O4/c1-2-14-28(19-22-9-6-15-33-22)23(30)16-26(21-7-4-3-5-8-21)17-24(31)29(25(26)32)18-20-10-12-27-13-11-20/h1,3-13,15H,14,16-19H2
• InChIKey: QSWLEMJFWWSGSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2,5-dioxo-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-(furan-2-ylmethyl)-N-(prop-2-yn-1-yl)acetamide
• IUPAC传统名: 2-[2,5-dioxo-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-(furan-2-ylmethyl)-N-(prop-2-yn-1-yl)acetamide
• 别名: 2-[2,5-dioxo-3-phenyl-1-(4-pyridinylmethyl)-3-pyrrolidinyl]-N-(2-furylmethyl)-N-2-propyn-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 18.566631
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6378988
• LogD (pH = 7.4): 1.7457321
• Log P: 1.747349
• 摩尔折射率: 121.27 cm^3
• 极化性: 46.406105 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.99
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 9