3-(2-methoxyphenyl)-3-{2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-1-(3-methoxypropyl)pyrrolidine-2,5-dione

• ChemBase编号: 487573
• 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)CCCOC)(CC(=O)N1C(c2c(OC)cccc2)CCC1)c1c(OC)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CCCC1c1ccccc1OC)c1ccccc1OC
• InChI: InChI=1S/C28H34N2O6/c1-34-17-9-16-30-26(32)19-28(27(30)33,21-11-5-7-14-24(21)36-3)18-25(31)29-15-8-12-22(29)20-10-4-6-13-23(20)35-2/h4-7,10-11,13-14,22H,8-9,12,15-19H2,1-3H3
• InChIKey: MCGZMINEPHUCOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-3-{2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-1-(3-methoxypropyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-methoxyphenyl)-3-{2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-1-(3-methoxypropyl)pyrrolidine-2,5-dione
• 别名: 3-(2-methoxyphenyl)-3-{2-[2-(2-methoxyphenyl)-1-pyrrolidinyl]-2-oxoethyl}-1-(3-methoxypropyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.522215
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1154246
• LogD (pH = 7.4): 2.1154249
• Log P: 2.1154249
• 摩尔折射率: 134.8897 cm^3
• 极化性: 52.47764 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: 2.56
• LOG S: -4.35
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 7