1-cyclopentyl-3-(2-methoxyphenyl)-3-(2-oxo-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethyl)pyrrolidine-2,5-dione

• ChemBase编号: 419953
• 分子式: C28H38N2O4
• 平均质量: 466.61232
• 单一同位素质量: 466.28315771
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1C2CC(C1)(CC(C2)(C)C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1(CC(=O)N2CC3(CC2CC(C3)(C)C)C)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C28H38N2O4/c1-26(2)13-20-14-27(3,17-26)18-29(20)23(31)15-28(21-11-7-8-12-22(21)34-4)16-24(32)30(25(28)33)19-9-5-6-10-19/h7-8,11-12,19-20H,5-6,9-10,13-18H2,1-4H3
• InChIKey: MUNDMDYEQOVIMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-(2-methoxyphenyl)-3-(2-oxo-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopentyl-3-(2-methoxyphenyl)-3-(2-oxo-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethyl)pyrrolidine-2,5-dione
• 别名: 1-cyclopentyl-3-(2-methoxyphenyl)-3-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)ethyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.493376
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6359842
• LogD (pH = 7.4): 3.635985
• Log P: 3.635985
• 摩尔折射率: 129.682 cm^3
• 极化性: 51.094723 Å^3
• 极化表面积: 66.92 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: 4.54
• LOG S: -5.71
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4