1-cyclopropyl-3-(4-methoxyphenyl)-3-[2-oxo-2-(3-propanoylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione

• ChemBase编号: 361590
• 分子式: C24H30N2O5
• 平均质量: 426.5054
• 单一同位素质量: 426.21547207
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CC(C(=O)CC)CCC1)c1ccc(cc1)OC)C1CC1
• Canonical SMILES: CCC(=O)C1CCCN(C1)C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C24H30N2O5/c1-3-20(27)16-5-4-12-25(15-16)21(28)13-24(17-6-10-19(31-2)11-7-17)14-22(29)26(23(24)30)18-8-9-18/h6-7,10-11,16,18H,3-5,8-9,12-15H2,1-2H3
• InChIKey: RUGOSCAHQDXDBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-3-(4-methoxyphenyl)-3-[2-oxo-2-(3-propanoylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopropyl-3-(4-methoxyphenyl)-3-[2-oxo-2-(3-propanoylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione
• 别名: 1-cyclopropyl-3-(4-methoxyphenyl)-3-[2-oxo-2-(3-propionyl-1-piperidinyl)ethyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.541294
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.794818
• LogD (pH = 7.4): 1.7948182
• Log P: 1.7948182
• 摩尔折射率: 114.3109 cm^3
• 极化性: 44.560345 Å^3
• 极化表面积: 83.99 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: 1.8
• LOG S: -3.99
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 5