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

• ChemBase编号: 455691
• 分子式: C25H23FN4O3S
• 平均质量: 478.5385232
• 单一同位素质量: 478.14748984
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(c2nccs2)CCC1)c1cc(F)ccc1)Cc1cnccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N(C1=O)Cc1cccnc1)CC(=O)N1CCCC1c1nccs1
• InChI: InChI=1S/C25H23FN4O3S/c26-19-6-1-5-18(12-19)25(13-21(31)29-10-3-7-20(29)23-28-9-11-34-23)14-22(32)30(24(25)33)16-17-4-2-8-27-15-17/h1-2,4-6,8-9,11-12,15,20H,3,7,10,13-14,16H2
• InChIKey: VGRJUFDXNMTVEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.562881
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8794907
• LogD (pH = 7.4): 1.9504302
• Log P: 1.9514343
• 摩尔折射率: 123.337 cm^3
• 极化性: 47.41501 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.28
• LOG S: -4.7
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 6