3-(2-chlorophenyl)-1-(3-methoxypropyl)-3-[2-oxo-2-(3-propanoylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione

• ChemBase编号: 413211
• 分子式: C24H31ClN2O5
• 平均质量: 462.96634
• 单一同位素质量: 462.19214978
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1CC(C(=O)CC)CCC1)c1c(Cl)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CCCC(C1)C(=O)CC)c1ccccc1Cl
• InChI: InChI=1S/C24H31ClN2O5/c1-3-20(28)17-8-6-11-26(16-17)21(29)14-24(18-9-4-5-10-19(18)25)15-22(30)27(23(24)31)12-7-13-32-2/h4-5,9-10,17H,3,6-8,11-16H2,1-2H3
• InChIKey: OXQIIWJHNSAKAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-1-(3-methoxypropyl)-3-[2-oxo-2-(3-propanoylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-chlorophenyl)-1-(3-methoxypropyl)-3-[2-oxo-2-(3-propanoylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione
• 别名: 3-(2-chlorophenyl)-1-(3-methoxypropyl)-3-[2-oxo-2-(3-propionyl-1-piperidinyl)ethyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.523865
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1039538
• LogD (pH = 7.4): 2.1039538
• Log P: 2.1039538
• 摩尔折射率: 121.3502 cm^3
• 极化性: 47.20291 Å^3
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.22
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 7