3-[2-(3-acetylpiperidin-1-yl)-2-oxoethyl]-3-(2-chlorophenyl)-1-cyclopentylpyrrolidine-2,5-dione

• ChemBase编号: 496774
• 分子式: C24H29ClN2O4
• 平均质量: 444.95106
• 单一同位素质量: 444.1815851
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CC(C(=O)C)CCC1)c1c(Cl)cccc1
• Canonical SMILES: CC(=O)C1CCCN(C1)C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1Cl
• InChI: InChI=1S/C24H29ClN2O4/c1-16(28)17-7-6-12-26(15-17)21(29)13-24(19-10-4-5-11-20(19)25)14-22(30)27(23(24)31)18-8-2-3-9-18/h4-5,10-11,17-18H,2-3,6-9,12-15H2,1H3
• InChIKey: ONUBPOCEYWGECS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-acetylpiperidin-1-yl)-2-oxoethyl]-3-(2-chlorophenyl)-1-cyclopentylpyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(3-acetylpiperidin-1-yl)-2-oxoethyl]-3-(2-chlorophenyl)-1-cyclopentylpyrrolidine-2,5-dione
• 别名: 3-[2-(3-acetyl-1-piperidinyl)-2-oxoethyl]-3-(2-chlorophenyl)-1-cyclopentyl-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.453176
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7451355
• LogD (pH = 7.4): 2.7451355
• Log P: 2.7451355
• 摩尔折射率: 117.2276 cm^3
• 极化性: 45.762318 Å^3
• 极化表面积: 74.76 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: 3.19
• LOG S: -5.14
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 5