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

• ChemBase编号: 384909
• 分子式: C24H26ClN3O3S
• 平均质量: 471.99954
• 单一同位素质量: 471.13834039
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1C(c2nccs2)CCC1)c1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCCC1c1nccs1)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1Cl
• InChI: InChI=1S/C24H26ClN3O3S/c25-18-9-4-3-8-17(18)24(15-21(30)28(23(24)31)16-6-1-2-7-16)14-20(29)27-12-5-10-19(27)22-26-11-13-32-22/h3-4,8-9,11,13,16,19H,1-2,5-7,10,12,14-15H2
• InChIKey: KOYKEUNTDRKAOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-1-cyclopentyl-3-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-chlorophenyl)-1-cyclopentyl-3-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}pyrrolidine-2,5-dione
• 别名: 3-(2-chlorophenyl)-1-cyclopentyl-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: 18.530184
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.260513
• LogD (pH = 7.4): 3.2606761
• Log P: 3.260678
• 摩尔折射率: 121.8829 cm^3
• 极化性: 47.55426 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.81
• LOG S: -5.16
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5