1-cyclopentyl-3-(2-fluorophenyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione

• ChemBase编号: 337666
• 分子式: C23H29FN2O3
• 平均质量: 400.4863632
• 单一同位素质量: 400.21622102
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCC(CC1)C)c1c(F)cccc1
• Canonical SMILES: CC1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1F
• InChI: InChI=1S/C23H29FN2O3/c1-16-10-12-25(13-11-16)20(27)14-23(18-8-4-5-9-19(18)24)15-21(28)26(22(23)29)17-6-2-3-7-17/h4-5,8-9,16-17H,2-3,6-7,10-15H2,1H3
• InChIKey: ZQPSIPODMICSFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-(2-fluorophenyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopentyl-3-(2-fluorophenyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione
• 别名: 1-cyclopentyl-3-(2-fluorophenyl)-3-[2-(4-methyl-1-piperidinyl)-2-oxoethyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.48331
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8625343
• LogD (pH = 7.4): 2.8625345
• Log P: 2.8625345
• 摩尔折射率: 107.5508 cm^3
• 极化性: 41.62296 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: 3.42
• LOG S: -5.41
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4