3-(2-methoxyphenyl)-1-(3-methoxypropyl)-3-{2-oxo-2-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase编号: 523435
• 分子式: C25H31N3O5S
• 平均质量: 485.59574
• 单一同位素质量: 485.19844211
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1C(c2nccs2)CCCC1)c1c(OC)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CCCCC1c1nccs1)c1ccccc1OC
• InChI: InChI=1S/C25H31N3O5S/c1-32-14-7-13-28-22(30)17-25(24(28)31,18-8-3-4-10-20(18)33-2)16-21(29)27-12-6-5-9-19(27)23-26-11-15-34-23/h3-4,8,10-11,15,19H,5-7,9,12-14,16-17H2,1-2H3
• InChIKey: XPBAIQXUYIBZLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-1-(3-methoxypropyl)-3-{2-oxo-2-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-methoxyphenyl)-1-(3-methoxypropyl)-3-{2-oxo-2-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
• 别名: 3-(2-methoxyphenyl)-1-(3-methoxypropyl)-3-{2-oxo-2-[2-(1,3-thiazol-2-yl)-1-piperidinyl]ethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.522213
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6016481
• LogD (pH = 7.4): 1.6018112
• Log P: 1.6018132
• 摩尔折射率: 127.638 cm^3
• 极化性: 49.624584 Å^3
• 极化表面积: 89.04 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: 6
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.79
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 7