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

• ChemBase编号: 405117
• 分子式: C21H29N3O5
• 平均质量: 403.47206
• 单一同位素质量: 403.21072104
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCN(CC1)CCOC)c1c(OC)cccc1
• Canonical SMILES: COCCN1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)C)c1ccccc1OC
• InChI: InChI=1S/C21H29N3O5/c1-22-18(25)14-21(20(22)27,16-6-4-5-7-17(16)29-3)15-19(26)24-10-8-23(9-11-24)12-13-28-2/h4-7H,8-15H2,1-3H3
• InChIKey: FUJOKWJHNLSCEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.552507
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5844042
• LogD (pH = 7.4): -0.25979605
• Log P: -0.12978172
• 摩尔折射率: 107.7874 cm^3
• 极化性: 41.917885 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.1
• LOG S: -1.08
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 5