3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase编号: 350870
• 分子式: C22H24FN3O4S
• 平均质量: 445.5070632
• 单一同位素质量: 445.14715548
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1C(c2nccs2)CCC1)c1c(F)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCCC1c1nccs1)c1ccccc1F
• InChI: InChI=1S/C22H24FN3O4S/c1-30-11-10-26-19(28)14-22(21(26)29,15-5-2-3-6-16(15)23)13-18(27)25-9-4-7-17(25)20-24-8-12-31-20/h2-3,5-6,8,12,17H,4,7,9-11,13-14H2,1H3
• InChIKey: KPCFJKVPRZVCEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}pyrrolidine-2,5-dione
• 别名: 3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-{2-oxo-2-[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]ethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.493322
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3974929
• LogD (pH = 7.4): 1.397656
• Log P: 1.397658
• 摩尔折射率: 111.9248 cm^3
• 极化性: 43.154568 Å^3
• 极化表面积: 79.81 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: 1.05
• LOG S: -3.64
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 6