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

• ChemBase编号: 351111
• 分子式: C26H36N2O5
• 平均质量: 456.57444
• 单一同位素质量: 456.26242226
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CC(C(=O)CC)CCC1)c1ccc(cc1)OC)CCC(C)C
• Canonical SMILES: CCC(=O)C1CCCN(C1)C(=O)CC1(CC(=O)N(C1=O)CCC(C)C)c1ccc(cc1)OC
• InChI: InChI=1S/C26H36N2O5/c1-5-22(29)19-7-6-13-27(17-19)23(30)15-26(20-8-10-21(33-4)11-9-20)16-24(31)28(25(26)32)14-12-18(2)3/h8-11,18-19H,5-7,12-17H2,1-4H3
• InChIKey: SISADKUHSKZJBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.568419
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9401717
• LogD (pH = 7.4): 2.9401717
• Log P: 2.9401717
• 摩尔折射率: 125.5219 cm^3
• 极化性: 48.954414 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: 3.53
• LOG S: -5.01
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 6