3-(2-{6-azabicyclo[3.2.1]octan-6-yl}-2-oxoethyl)-1-benzyl-3-(2-methylphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 581717
• 分子式: C27H30N2O3
• 平均质量: 430.5387
• 单一同位素质量: 430.22564283
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C2CC(C1)CCC2)c1c(C)cccc1)Cc1ccccc1
• Canonical SMILES: O=C1CC(C(=O)N1Cc1ccccc1)(CC(=O)N1CC2CC1CCC2)c1ccccc1C
• InChI: InChI=1S/C27H30N2O3/c1-19-8-5-6-13-23(19)27(15-24(30)28-18-21-11-7-12-22(28)14-21)16-25(31)29(26(27)32)17-20-9-3-2-4-10-20/h2-6,8-10,13,21-22H,7,11-12,14-18H2,1H3
• InChIKey: OULRLXJYNUIAPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{6-azabicyclo[3.2.1]octan-6-yl}-2-oxoethyl)-1-benzyl-3-(2-methylphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-{6-azabicyclo[3.2.1]octan-6-yl}-2-oxoethyl)-1-benzyl-3-(2-methylphenyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(6-azabicyclo[3.2.1]oct-6-yl)-2-oxoethyl]-1-benzyl-3-(2-methylphenyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.558119
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7117813
• LogD (pH = 7.4): 3.7117817
• Log P: 3.7117817
• 摩尔折射率: 123.0376 cm^3
• 极化性: 47.766857 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 4.05
• LOG S: -5.17
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5