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

• ChemBase编号: 350427
• 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)N1CC(OCc2ccccc2)CCC1)c1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCCC(C1)OCc1ccccc1)c1cccc(c1)OC
• InChI: InChI=1S/C28H34N2O6/c1-34-15-14-30-26(32)18-28(27(30)33,22-10-6-11-23(16-22)35-2)17-25(31)29-13-7-12-24(19-29)36-20-21-8-4-3-5-9-21/h3-6,8-11,16,24H,7,12-15,17-20H2,1-2H3
• InChIKey: MARYWNSSVPDIMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.585178
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1661608
• LogD (pH = 7.4): 2.1661608
• Log P: 2.1661608
• 摩尔折射率: 134.6046 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: 3.2
• LOG S: -4.83
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 8