1-(2-methoxyethyl)-3-(3-methoxyphenyl)-3-{2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione

• ChemBase编号: 488497
• 分子式: C26H32N4O5
• 平均质量: 480.55608
• 单一同位素质量: 480.23727014
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CCN(c2nc(ccc2)C)CC1)c1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)c1cccc(n1)C)c1cccc(c1)OC
• InChI: InChI=1S/C26H32N4O5/c1-19-6-4-9-22(27-19)28-10-12-29(13-11-28)23(31)17-26(20-7-5-8-21(16-20)35-3)18-24(32)30(25(26)33)14-15-34-2/h4-9,16H,10-15,17-18H2,1-3H3
• InChIKey: QETRTCOJJDBVNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-(3-methoxyphenyl)-3-{2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-(3-methoxyphenyl)-3-{2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• 别名: 1-(2-methoxyethyl)-3-(3-methoxyphenyl)-3-{2-[4-(6-methyl-2-pyridinyl)-1-piperazinyl]-2-oxoethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.585178
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.2410008
• LogD (pH = 7.4): 1.064029
• Log P: 1.2694938
• 摩尔折射率: 131.034 cm^3
• 极化性: 50.14499 Å^3
• 极化表面积: 92.28 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: 1.18
• LOG S: -4.76
• 极化表面积: 92.28 Å^2
• 可自由旋转的化学键: 6