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

• ChemBase编号: 364245
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCCCC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCCCC1)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1C
• InChI: InChI=1S/C23H30N2O3/c1-17-9-3-6-12-19(17)23(15-20(26)24-13-7-2-8-14-24)16-21(27)25(22(23)28)18-10-4-5-11-18/h3,6,9,12,18H,2,4-5,7-8,10-11,13-16H2,1H3
• InChIKey: YSJRSJDNTCLVOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.569592
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9462347
• LogD (pH = 7.4): 2.946235
• Log P: 2.946235
• 摩尔折射率: 107.827 cm^3
• 极化性: 41.860474 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.97
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4