1-cyclopentyl-3-(2-methylphenyl)-3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione

• ChemBase编号: 379600
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1C(C)CCCC1)c1c(C)cccc1
• Canonical SMILES: CC1CCCCN1C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1C
• InChI: InChI=1S/C24H32N2O3/c1-17-9-3-6-13-20(17)24(15-21(27)25-14-8-7-10-18(25)2)16-22(28)26(23(24)29)19-11-4-5-12-19/h3,6,9,13,18-19H,4-5,7-8,10-12,14-16H2,1-2H3
• InChIKey: ZPUURUPTPKYBEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.569586
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3628097
• LogD (pH = 7.4): 3.36281
• Log P: 3.36281
• 摩尔折射率: 112.2458 cm^3
• 极化性: 43.700714 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: 3.72
• LOG S: -5.09
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4