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

• ChemBase编号: 384221
• 分子式: C26H35N5O4
• 平均质量: 481.5872
• 单一同位素质量: 481.26890463
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1CCN(Cc2n(ccn2)C)CC1)c1c(C)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)Cc1nccn1C)c1ccccc1C
• InChI: InChI=1S/C26H35N5O4/c1-20-7-4-5-8-21(20)26(18-24(33)31(25(26)34)10-6-16-35-3)17-23(32)30-14-12-29(13-15-30)19-22-27-9-11-28(22)2/h4-5,7-9,11H,6,10,12-19H2,1-3H3
• InChIKey: NMVZJQLKPPCQDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.598543
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.108019866
• LogD (pH = 7.4): 0.48261276
• Log P: 0.5041163
• 摩尔折射率: 133.0219 cm^3
• 极化性: 51.154873 Å^3
• 极化表面积: 87.98 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: 7
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.86
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 8