3-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-3-(4-methoxyphenyl)-1-(3-methylbutyl)pyrrolidine-2,5-dione

• ChemBase编号: 360707
• 分子式: C23H32N2O5
• 平均质量: 416.51058
• 单一同位素质量: 416.23112213
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CC(O)CCC1)c1ccc(cc1)OC)CCC(C)C
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N(C1=O)CCC(C)C)CC(=O)N1CCCC(C1)O
• InChI: InChI=1S/C23H32N2O5/c1-16(2)10-12-25-21(28)14-23(22(25)29,17-6-8-19(30-3)9-7-17)13-20(27)24-11-4-5-18(26)15-24/h6-9,16,18,26H,4-5,10-15H2,1-3H3
• InChIKey: PLLPWLPNUJLNIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-3-(4-methoxyphenyl)-1-(3-methylbutyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-3-(4-methoxyphenyl)-1-(3-methylbutyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(3-hydroxy-1-piperidinyl)-2-oxoethyl]-3-(4-methoxyphenyl)-1-(3-methylbutyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 14.867418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4564548
• LogD (pH = 7.4): 1.4564549
• Log P: 1.4564549
• 摩尔折射率: 112.6195 cm^3
• 极化性: 43.987804 Å^3
• 极化表面积: 87.15 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: 1
• Log P: 2.4
• LOG S: -4.65
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5