2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-(furan-2-ylmethyl)-N-methylacetamide

• ChemBase编号: 379531
• 分子式: C24H22FN3O4
• 平均质量: 435.4475832
• 单一同位素质量: 435.15943442
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1occc1)C)c1cc(F)ccc1)Cc1cnccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N(Cc2ccco2)C)CC(=O)N(C1=O)Cc1cccnc1
• InChI: InChI=1S/C24H22FN3O4/c1-27(16-20-8-4-10-32-20)21(29)12-24(18-6-2-7-19(25)11-18)13-22(30)28(23(24)31)15-17-5-3-9-26-14-17/h2-11,14H,12-13,15-16H2,1H3
• InChIKey: LFXPUFXJNRLVAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-(furan-2-ylmethyl)-N-methylacetamide
• IUPAC传统名: 2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-(furan-2-ylmethyl)-N-methylacetamide
• 别名: 2-[3-(3-fluorophenyl)-2,5-dioxo-1-(3-pyridinylmethyl)-3-pyrrolidinyl]-N-(2-furylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.562893
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5901895
• LogD (pH = 7.4): 1.6609659
• Log P: 1.6619679
• 摩尔折射率: 113.9062 cm^3
• 极化性: 43.52784 Å^3
• 极化表面积: 83.72 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: 5
• 质子供体: 0
• Log P: 1.95
• LOG S: -4.26
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 7