1-cyclopentyl-3-(2-methylphenyl)-3-{2-oxo-2-[4-(pyridin-4-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase编号: 496637
• 分子式: C28H33N3O3
• 平均质量: 459.57992
• 单一同位素质量: 459.25219193
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCC(CC1)c1ccncc1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncc1)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1C
• InChI: InChI=1S/C28H33N3O3/c1-20-6-2-5-9-24(20)28(19-26(33)31(27(28)34)23-7-3-4-8-23)18-25(32)30-16-12-22(13-17-30)21-10-14-29-15-11-21/h2,5-6,9-11,14-15,22-23H,3-4,7-8,12-13,16-19H2,1H3
• InChIKey: IVSLZNGBGLXUAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-(2-methylphenyl)-3-{2-oxo-2-[4-(pyridin-4-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopentyl-3-(2-methylphenyl)-3-{2-oxo-2-[4-(pyridin-4-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
• 别名: 1-cyclopentyl-3-(2-methylphenyl)-3-{2-oxo-2-[4-(4-pyridinyl)-1-piperidinyl]ethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.569592
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0342438
• LogD (pH = 7.4): 3.1476696
• Log P: 3.1493855
• 摩尔折射率: 130.3137 cm^3
• 极化性: 50.552395 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.12
• LOG S: -6.2
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5