1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-{2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase编号: 459412
• 分子式: C26H34N4O4S
• 平均质量: 498.63756
• 单一同位素质量: 498.23007659
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1CCN(Cc2cscc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1(CC(=O)N2CCN(CC2)Cc2cscc2)CC(=O)N(C1=O)CCN(C)C
• InChI: InChI=1S/C26H34N4O4S/c1-27(2)8-13-30-24(32)17-26(25(30)33,21-5-4-6-22(15-21)34-3)16-23(31)29-11-9-28(10-12-29)18-20-7-14-35-19-20/h4-7,14-15,19H,8-13,16-18H2,1-3H3
• InChIKey: XGNSFQXDDKZRES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-{2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-{2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione
• 别名: 1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-{2-oxo-2-[4-(3-thienylmethyl)-1-piperazinyl]ethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.593876
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.708195
• LogD (pH = 7.4): 0.20792277
• Log P: 1.4407533
• 摩尔折射率: 136.4814 cm^3
• 极化性: 52.813885 Å^3
• 极化表面积: 73.4 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: 6
• 质子供体: 0
• Log P: 2.95
• LOG S: -2.03
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 7