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

• ChemBase编号: 319199
• 分子式: C23H29ClN2O3
• 平均质量: 416.94096
• 单一同位素质量: 416.18667048
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCCCCC1)c1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCCCCC1)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1Cl
• InChI: InChI=1S/C23H29ClN2O3/c24-19-12-6-5-11-18(19)23(15-20(27)25-13-7-1-2-8-14-25)16-21(28)26(22(23)29)17-9-3-4-10-17/h5-6,11-12,17H,1-4,7-10,13-16H2
• InChIKey: WQVDFHGSDBJGTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.530197
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4814265
• LogD (pH = 7.4): 3.4814267
• Log P: 3.4814267
• 摩尔折射率: 112.1916 cm^3
• 极化性: 43.823353 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: 4.03
• LOG S: -5.48
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4