1-cyclopropyl-3-(4-methoxyphenyl)-3-(2-{4-[(2-methylphenyl)methyl]piperazin-1-yl}-2-oxoethyl)pyrrolidine-2,5-dione

• ChemBase编号: 403577
• 分子式: C28H33N3O4
• 平均质量: 475.57932
• 单一同位素质量: 475.24710655
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(Cc2c(C)cccc2)CC1)c1ccc(cc1)OC)C1CC1
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N2CCN(CC2)Cc2ccccc2C)CC(=O)N(C1=O)C1CC1
• InChI: InChI=1S/C28H33N3O4/c1-20-5-3-4-6-21(20)19-29-13-15-30(16-14-29)25(32)17-28(22-7-11-24(35-2)12-8-22)18-26(33)31(27(28)34)23-9-10-23/h3-8,11-12,23H,9-10,13-19H2,1-2H3
• InChIKey: NIWFOKJCASQTEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.57803
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7920907
• LogD (pH = 7.4): 2.35269
• Log P: 2.620653
• 摩尔折射率: 133.6089 cm^3
• 极化性: 51.813087 Å^3
• 极化表面积: 70.16 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: 5
• 质子供体: 0
• Log P: 3.49
• LOG S: -3.91
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6