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

• ChemBase编号: 355984
• 分子式: C27H27N3O3S
• 平均质量: 473.58658
• 单一同位素质量: 473.17731274
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(c2nccs2)CCC1)c1c(C)cccc1)Cc1ccccc1
• Canonical SMILES: O=C1CC(C(=O)N1Cc1ccccc1)(CC(=O)N1CCCC1c1nccs1)c1ccccc1C
• InChI: InChI=1S/C27H27N3O3S/c1-19-8-5-6-11-21(19)27(16-23(31)29-14-7-12-22(29)25-28-13-15-34-25)17-24(32)30(26(27)33)18-20-9-3-2-4-10-20/h2-6,8-11,13,15,22H,7,12,14,16-18H2,1H3
• InChIKey: YZQYWTHTIQGLAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-3-(2-methylphenyl)-3-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-benzyl-3-(2-methylphenyl)-3-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}pyrrolidine-2,5-dione
• 别名: 1-benzyl-3-(2-methylphenyl)-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: 18.558111
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.539661
• LogD (pH = 7.4): 3.539824
• Log P: 3.5398262
• 摩尔折射率: 130.3187 cm^3
• 极化性: 50.347282 Å^3
• 极化表面积: 70.58 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: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -5.36
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6