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

• ChemBase编号: 344298
• 分子式: C29H39N3O4
• 平均质量: 493.63766
• 单一同位素质量: 493.29405674
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCC(C(=O)N2CCCCC2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N1CCCCC1)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1C
• InChI: InChI=1S/C29H39N3O4/c1-21-9-3-6-12-24(21)29(20-26(34)32(28(29)36)23-10-4-5-11-23)19-25(33)30-17-13-22(14-18-30)27(35)31-15-7-2-8-16-31/h3,6,9,12,22-23H,2,4-5,7-8,10-11,13-20H2,1H3
• InChIKey: GWSHFFPBUVEGLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-(2-methylphenyl)-3-{2-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopentyl-3-(2-methylphenyl)-3-{2-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
• 别名: 1-cyclopentyl-3-(2-methylphenyl)-3-{2-oxo-2-[4-(1-piperidinylcarbonyl)-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): 2.6597543
• LogD (pH = 7.4): 2.659755
• Log P: 2.659755
• 摩尔折射率: 137.8245 cm^3
• 极化性: 53.399357 Å^3
• 极化表面积: 78.0 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: 1.86
• LOG S: -5.34
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 5