3-[2-(3,4-dimethylpiperazin-1-yl)-2-oxoethyl]-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidine-2,5-dione

• ChemBase编号: 422388
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CC(N(CC1)C)C)c1ccccc1)CCc1ncccc1
• Canonical SMILES: CN1CCN(CC1C)C(=O)CC1(CC(=O)N(C1=O)CCc1ccccn1)c1ccccc1
• InChI: InChI=1S/C25H30N4O3/c1-19-18-28(15-14-27(19)2)22(30)16-25(20-8-4-3-5-9-20)17-23(31)29(24(25)32)13-11-21-10-6-7-12-26-21/h3-10,12,19H,11,13-18H2,1-2H3
• InChIKey: KRVIOXVTIXKQKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,4-dimethylpiperazin-1-yl)-2-oxoethyl]-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(3,4-dimethylpiperazin-1-yl)-2-oxoethyl]-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidine-2,5-dione
• 别名: 3-[2-(3,4-dimethyl-1-piperazinyl)-2-oxoethyl]-3-phenyl-1-[2-(2-pyridinyl)ethyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.604534
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5652165
• LogD (pH = 7.4): 1.0436418
• Log P: 1.3167254
• 摩尔折射率: 121.3324 cm^3
• 极化性: 47.362606 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.51
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6