1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-3-{2-oxo-2-[2-(pyridin-3-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase编号: 399423
• 分子式: C27H34N4O3
• 平均质量: 462.58386
• 单一同位素质量: 462.26309097
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1C(c2cnccc2)CCCC1)c1c(C)cccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N1CCCCC1c1cccnc1)c1ccccc1C)C
• InChI: InChI=1S/C27H34N4O3/c1-20-9-4-5-11-22(20)27(18-25(33)31(26(27)34)16-15-29(2)3)17-24(32)30-14-7-6-12-23(30)21-10-8-13-28-19-21/h4-5,8-11,13,19,23H,6-7,12,14-18H2,1-3H3
• InChIKey: RDOLUMUIZIGRNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-3-{2-oxo-2-[2-(pyridin-3-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-3-{2-oxo-2-[2-(pyridin-3-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
• 别名: 1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-3-{2-oxo-2-[2-(3-pyridinyl)-1-piperidinyl]ethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.58834
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.78722596
• LogD (pH = 7.4): 1.0272741
• Log P: 2.1767452
• 摩尔折射率: 131.5588 cm^3
• 极化性: 50.964535 Å^3
• 极化表面积: 73.82 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: 2.41
• LOG S: -2.27
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6