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

• ChemBase编号: 511610
• 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)N1CC(COC)CCC1)c1c(Cl)cccc1
• Canonical SMILES: COCC1CCCN(C1)C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1Cl
• InChI: InChI=1S/C24H31ClN2O4/c1-31-16-17-7-6-12-26(15-17)21(28)13-24(19-10-4-5-11-20(19)25)14-22(29)27(23(24)30)18-8-2-3-9-18/h4-5,10-11,17-18H,2-3,6-9,12-16H2,1H3
• InChIKey: BIKGXNCTNVJMRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-1-cyclopentyl-3-{2-[3-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-chlorophenyl)-1-cyclopentyl-3-{2-[3-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• 别名: 3-(2-chlorophenyl)-1-cyclopentyl-3-{2-[3-(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): 2.6498353
• LogD (pH = 7.4): 2.6498356
• Log P: 2.6498356
• 摩尔折射率: 118.6433 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: -4.99
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5