3-{2-[3-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-1-ethyl-3-(2-methylphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 337687
• 分子式: C27H32N2O4
• 平均质量: 448.55398
• 单一同位素质量: 448.23620751
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N1CC(OCc2ccccc2)CCC1)c1c(C)cccc1
• Canonical SMILES: CCN1C(=O)CC(C1=O)(CC(=O)N1CCCC(C1)OCc1ccccc1)c1ccccc1C
• InChI: InChI=1S/C27H32N2O4/c1-3-29-25(31)17-27(26(29)32,23-14-8-7-10-20(23)2)16-24(30)28-15-9-13-22(18-28)33-19-21-11-5-4-6-12-21/h4-8,10-12,14,22H,3,9,13,15-19H2,1-2H3
• InChIKey: OXLBUSSSXMBALD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-1-ethyl-3-(2-methylphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[3-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-1-ethyl-3-(2-methylphenyl)pyrrolidine-2,5-dione
• 别名: 3-{2-[3-(benzyloxy)-1-piperidinyl]-2-oxoethyl}-1-ethyl-3-(2-methylphenyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.601593
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.241037
• LogD (pH = 7.4): 3.241037
• Log P: 3.241037
• 摩尔折射率: 126.8877 cm^3
• 极化性: 49.186874 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 4.07
• LOG S: -5.62
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6