3-{2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl}-3-(4-methoxyphenyl)-1-(3-methylbutyl)pyrrolidine-2,5-dione

• ChemBase编号: 321822
• 分子式: C27H33N3O6
• 平均质量: 495.56742
• 单一同位素质量: 495.23693579
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(C(=O)c2occc2)CC1)c1ccc(cc1)OC)CCC(C)C
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N2CCN(CC2)C(=O)c2ccco2)CC(=O)N(C1=O)CCC(C)C
• InChI: InChI=1S/C27H33N3O6/c1-19(2)10-11-30-24(32)18-27(26(30)34,20-6-8-21(35-3)9-7-20)17-23(31)28-12-14-29(15-13-28)25(33)22-5-4-16-36-22/h4-9,16,19H,10-15,17-18H2,1-3H3
• InChIKey: SVMCKUCEQLWSPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl}-3-(4-methoxyphenyl)-1-(3-methylbutyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl}-3-(4-methoxyphenyl)-1-(3-methylbutyl)pyrrolidine-2,5-dione
• 别名: 3-{2-[4-(2-furoyl)-1-piperazinyl]-2-oxoethyl}-3-(4-methoxyphenyl)-1-(3-methylbutyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.60763
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6694273
• LogD (pH = 7.4): 1.6694273
• Log P: 1.6694273
• 摩尔折射率: 132.4987 cm^3
• 极化性: 50.86107 Å^3
• 极化表面积: 100.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.74
• 极化表面积: 100.37 Å^2
• 可自由旋转的化学键: 6