3-(2-chlorophenyl)-1-(2-methoxyethyl)-3-{2-oxo-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase编号: 676620
• 分子式: C24H32ClN3O4S
• 平均质量: 494.04658
• 单一同位素质量: 493.1802052
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CCC(N2CCSCC2)CC1)c1c(Cl)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCC(CC1)N1CCSCC1)c1ccccc1Cl
• InChI: InChI=1S/C24H32ClN3O4S/c1-32-13-10-28-22(30)17-24(23(28)31,19-4-2-3-5-20(19)25)16-21(29)27-8-6-18(7-9-27)26-11-14-33-15-12-26/h2-5,18H,6-17H2,1H3
• InChIKey: RVUPNKWSQDXFRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-1-(2-methoxyethyl)-3-{2-oxo-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-chlorophenyl)-1-(2-methoxyethyl)-3-{2-oxo-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
• 别名: 3-(2-chlorophenyl)-1-(2-methoxyethyl)-3-{2-oxo-2-[4-(4-thiomorpholinyl)-1-piperidinyl]ethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.540245
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7883441
• LogD (pH = 7.4): -0.059403483
• Log P: 1.1727796
• 摩尔折射率: 130.8901 cm^3
• 极化性: 50.971436 Å^3
• 极化表面积: 70.16 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: 1.77
• LOG S: -3.47
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6