2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase编号: 491551
• 分子式: C23H21FN4O3S
• 平均质量: 452.5012432
• 单一同位素质量: 452.13183977
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1nccs1)C)c1cc(F)ccc1)Cc1cnccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N(Cc2nccs2)C)CC(=O)N(C1=O)Cc1cccnc1
• InChI: InChI=1S/C23H21FN4O3S/c1-27(15-19-26-8-9-32-19)20(29)11-23(17-5-2-6-18(24)10-17)12-21(30)28(22(23)31)14-16-4-3-7-25-13-16/h2-10,13H,11-12,14-15H2,1H3
• InChIKey: MFTPSSWUCYDGDX-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-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC传统名: 2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide
• 别名: 2-[3-(3-fluorophenyl)-2,5-dioxo-1-(3-pyridinylmethyl)-3-pyrrolidinyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.562893
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2617084
• LogD (pH = 7.4): 1.332676
• Log P: 1.3336805
• 摩尔折射率: 116.0507 cm^3
• 极化性: 44.46842 Å^3
• 极化表面积: 83.47 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: 1.12
• LOG S: -4.1
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 7