2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-(furan-2-ylmethyl)-N-(prop-2-yn-1-yl)acetamide

• ChemBase编号: 349673
• 分子式: C24H21F3N2O4
• 平均质量: 458.4297496
• 单一同位素质量: 458.14534182
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1occc1)CC#C)c1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: C#CCN(C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F)Cc1ccco1
• InChI: InChI=1S/C24H21F3N2O4/c1-2-10-28(15-19-7-4-11-33-19)20(30)13-23(14-21(31)29(22(23)32)18-8-9-18)16-5-3-6-17(12-16)24(25,26)27/h1,3-7,11-12,18H,8-10,13-15H2
• InChIKey: GLBFDMWXIZSGGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.577614
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5839612
• LogD (pH = 7.4): 2.5839612
• Log P: 2.5839612
• 摩尔折射率: 111.9992 cm^3
• 极化性: 41.834496 Å^3
• 极化表面积: 70.83 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: 4
• 质子供体: 0
• Log P: 3.14
• LOG S: -5.77
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 8