3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidine-2,5-dione

• ChemBase编号: 519060
• 分子式: C24H27N3O4S
• 平均质量: 453.55388
• 单一同位素质量: 453.17222736
• SMILES: C1(C(=O)N(C(=O)C1)CCCOc1cnccc1)(CC(=O)N1CCSCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCSCC1)CC1(CC(=O)N(C1=O)CCCOc1cccnc1)c1ccccc1
• InChI: InChI=1S/C24H27N3O4S/c28-21(26-11-14-32-15-12-26)16-24(19-6-2-1-3-7-19)17-22(29)27(23(24)30)10-5-13-31-20-8-4-9-25-18-20/h1-4,6-9,18H,5,10-17H2
• InChIKey: JFIJZWYNEYUQJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidine-2,5-dione
• 别名: 3-[2-oxo-2-(4-thiomorpholinyl)ethyl]-3-phenyl-1-[3-(3-pyridinyloxy)propyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.607103
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0053834
• LogD (pH = 7.4): 1.0742687
• Log P: 1.0752412
• 摩尔折射率: 122.8514 cm^3
• 极化性: 47.751495 Å^3
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.61
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 8