1-(3-methoxypropyl)-3-(2-{4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-3-phenylpyrrolidine-2,5-dione

• ChemBase编号: 343858
• 分子式: C28H33N3O5
• 平均质量: 491.57872
• 单一同位素质量: 491.24202117
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1CC(=O)N(Cc2ccc(cc2)C)CC1)c1ccccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CCN(C(=O)C1)Cc1ccc(cc1)C)c1ccccc1
• InChI: InChI=1S/C28H33N3O5/c1-21-9-11-22(12-10-21)19-29-14-15-30(20-26(29)34)24(32)17-28(23-7-4-3-5-8-23)18-25(33)31(27(28)35)13-6-16-36-2/h3-5,7-12H,6,13-20H2,1-2H3
• InChIKey: LQTPAWBNGCJJHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxypropyl)-3-(2-{4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-3-phenylpyrrolidine-2,5-dione
• IUPAC传统名: 1-(3-methoxypropyl)-3-(2-{4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-3-phenylpyrrolidine-2,5-dione
• 别名: 1-(3-methoxypropyl)-3-{2-[4-(4-methylbenzyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-3-phenyl-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.54454
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.425492
• LogD (pH = 7.4): 1.425492
• Log P: 1.425492
• 摩尔折射率: 135.5245 cm^3
• 极化性: 52.25498 Å^3
• 极化表面积: 87.23 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: 5
• 质子供体: 0
• Log P: 3.56
• LOG S: -3.79
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 8