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

• ChemBase编号: 368904
• 分子式: C28H31N3O5
• 平均质量: 489.56284
• 单一同位素质量: 489.22637111
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CC(=O)N(Cc2ccc(cc2)C)CC1)c1ccc(cc1)OC)C1CC1
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N2CCN(C(=O)C2)Cc2ccc(cc2)C)CC(=O)N(C1=O)C1CC1
• InChI: InChI=1S/C28H31N3O5/c1-19-3-5-20(6-4-19)17-29-13-14-30(18-26(29)34)24(32)15-28(21-7-11-23(36-2)12-8-21)16-25(33)31(27(28)35)22-9-10-22/h3-8,11-12,22H,9-10,13-18H2,1-2H3
• InChIKey: DASIROLJKXFJIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.519253
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.720401
• LogD (pH = 7.4): 1.7204012
• Log P: 1.7204012
• 摩尔折射率: 133.29 cm^3
• 极化性: 51.515846 Å^3
• 极化表面积: 87.23 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: 3.4
• LOG S: -4.09
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 6