3-(2-chlorophenyl)-1-cyclopentyl-3-{2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione

• ChemBase编号: 378913
• 分子式: C24H31ClN2O4
• 平均质量: 446.96694
• 单一同位素质量: 446.19723516
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCC(CC1)COC)c1c(Cl)cccc1
• Canonical SMILES: COCC1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1Cl
• InChI: InChI=1S/C24H31ClN2O4/c1-31-16-17-10-12-26(13-11-17)21(28)14-24(19-8-4-5-9-20(19)25)15-22(29)27(23(24)30)18-6-2-3-7-18/h4-5,8-9,17-18H,2-3,6-7,10-16H2,1H3
• InChIKey: LIQHGWXBONDPGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-1-cyclopentyl-3-{2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-chlorophenyl)-1-cyclopentyl-3-{2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• 别名: 3-(2-chlorophenyl)-1-cyclopentyl-3-{2-[4-(methoxymethyl)-1-piperidinyl]-2-oxoethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.530197
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6082788
• LogD (pH = 7.4): 2.6082788
• Log P: 2.6082788
• 摩尔折射率: 118.7421 cm^3
• 极化性: 46.37525 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -5.35
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5