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

• ChemBase编号: 450405
• 分子式: C24H29ClN4O3S
• 平均质量: 489.03006
• 单一同位素质量: 488.16488949
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1C(c2nccs2)CCCC1)c1c(Cl)cccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N1CCCCC1c1nccs1)c1ccccc1Cl)C
• InChI: InChI=1S/C24H29ClN4O3S/c1-27(2)12-13-29-21(31)16-24(23(29)32,17-7-3-4-8-18(17)25)15-20(30)28-11-6-5-9-19(28)22-26-10-14-33-22/h3-4,7-8,10,14,19H,5-6,9,11-13,15-16H2,1-2H3
• InChIKey: SPFVIOVYSFEINW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-{2-oxo-2-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-{2-oxo-2-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
• 别名: 3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-{2-oxo-2-[2-(1,3-thiazol-2-yl)-1-piperidinyl]ethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.548908
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.52634984
• LogD (pH = 7.4): 1.2206693
• Log P: 2.3691895
• 摩尔折射率: 128.0898 cm^3
• 极化性: 49.80079 Å^3
• 极化表面积: 73.82 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: 2.51
• LOG S: -3.12
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6