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

• ChemBase编号: 648642
• 分子式: C25H28ClN3O4
• 平均质量: 469.96052
• 单一同位素质量: 469.17683407
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1C(c2ncccc2)CCCC1)c1c(Cl)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCCCC1c1ccccn1)c1ccccc1Cl
• InChI: InChI=1S/C25H28ClN3O4/c1-33-15-14-29-23(31)17-25(24(29)32,18-8-2-3-9-19(18)26)16-22(30)28-13-7-5-11-21(28)20-10-4-6-12-27-20/h2-4,6,8-10,12,21H,5,7,11,13-17H2,1H3
• InChIKey: SHXCKXBFNXYRRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.540232
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.421136
• LogD (pH = 7.4): 2.4352267
• Log P: 2.4354095
• 摩尔折射率: 123.8997 cm^3
• 极化性: 48.429363 Å^3
• 极化表面积: 79.81 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: 2.34
• LOG S: -4.15
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 6