3-(2-{2-azabicyclo[2.2.1]heptan-2-yl}-2-oxoethyl)-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 499537
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C2CC(C1)CC2)c1c(C)cccc1)Cc1ccncc1
• Canonical SMILES: O=C1CC(C(=O)N1Cc1ccncc1)(CC(=O)N1CC2CC1CC2)c1ccccc1C
• InChI: InChI=1S/C25H27N3O3/c1-17-4-2-3-5-21(17)25(13-22(29)27-16-19-6-7-20(27)12-19)14-23(30)28(24(25)31)15-18-8-10-26-11-9-18/h2-5,8-11,19-20H,6-7,12-16H2,1H3
• InChIKey: SGJYWEPKBXQGJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{2-azabicyclo[2.2.1]heptan-2-yl}-2-oxoethyl)-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-{2-azabicyclo[2.2.1]heptan-2-yl}-2-oxoethyl)-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(2-azabicyclo[2.2.1]hept-2-yl)-2-oxoethyl]-3-(2-methylphenyl)-1-(4-pyridinylmethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.558104
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9400903
• LogD (pH = 7.4): 2.0479238
• Log P: 2.0495408
• 摩尔折射率: 116.2797 cm^3
• 极化性: 45.029144 Å^3
• 极化表面积: 70.58 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: 1.99
• LOG S: -3.94
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5