1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione

• ChemBase编号: 518487
• 分子式: C27H32N4O5
• 平均质量: 492.56678
• 单一同位素质量: 492.23727014
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1CC(=O)N(CC1)c1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1(CC(=O)N2CCN(C(=O)C2)c2ccccc2)CC(=O)N(C1=O)CCN(C)C
• InChI: InChI=1S/C27H32N4O5/c1-28(2)12-14-31-24(33)18-27(26(31)35,20-8-7-11-22(16-20)36-3)17-23(32)29-13-15-30(25(34)19-29)21-9-5-4-6-10-21/h4-11,16H,12-15,17-19H2,1-3H3
• InChIKey: KBBOBEZHRJUOCE-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-(3-oxo-4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione
• 别名: 1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-[2-oxo-2-(3-oxo-4-phenyl-1-piperazinyl)ethyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 15.302659
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.201829
• LogD (pH = 7.4): -0.454973
• Log P: 0.69354504
• 摩尔折射率: 134.2217 cm^3
• 极化性: 51.99596 Å^3
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.47
• LOG S: -2.71
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 6