3-{2-[4-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-1-(2-methoxyethyl)-3-(3-methoxyphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 439751
• 分子式: C28H34N2O6
• 平均质量: 494.57936
• 单一同位素质量: 494.24168682
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CCC(CC1)OCc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCC(CC1)OCc1ccccc1)c1cccc(c1)OC
• InChI: InChI=1S/C28H34N2O6/c1-34-16-15-30-26(32)19-28(27(30)33,22-9-6-10-24(17-22)35-2)18-25(31)29-13-11-23(12-14-29)36-20-21-7-4-3-5-8-21/h3-10,17,23H,11-16,18-20H2,1-2H3
• InChIKey: NGAUFPBLILQKLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-1-(2-methoxyethyl)-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[4-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-1-(2-methoxyethyl)-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
• 别名: 3-{2-[4-(benzyloxy)-1-piperidinyl]-2-oxoethyl}-1-(2-methoxyethyl)-3-(3-methoxyphenyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.58518
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7087578
• LogD (pH = 7.4): 1.7087579
• Log P: 1.7087579
• 摩尔折射率: 134.8254 cm^3
• 极化性: 52.49268 Å^3
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.08
• LOG S: -4.67
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 8